Cariprazine N-Oxide

CAT: 1596-AR-C09013-01Size: 50 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C09013-01Size:50 Units

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CAS Number

1084891-96-2

Synonyms

4- (2,3-dichlorophenyl) -1- (2- ((1r,4r) -4- (3,3-dimethylureido) cyclohexyl) ethyl) piperazine 1-oxide

Molecular Formula

C21H32Cl2N4O2

Molecular Weight

443.41

API Name

Cariprazine

Chemical Information

Cariprazine N-Oxide

CAS Number	1084891-96-2
PubChem CID	25113932
IUPAC Name	3-[4-[2-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
Molecular Formula	C21H32Cl2N4O2
Molecular Weight	443.4
XLogP	3.8
Topological Polar Surface Area	53.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	29
Formal Charge	0
Complexity	535

SMILES

CN(C)C(=O)NC1CCC(CC1)CC[N+]2(CCN(CC2)C3=C(C(=CC=C3)Cl)Cl)[O-]

InChI

InChI=1S/C21H32Cl2N4O2/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-13-27(29)14-11-26(12-15-27)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)

InChIKey

IJUUVBFNXJVKHK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1084891-96-2

CID: 25113932

Formula: C21H32Cl2N4O2

MW: 443.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	443.4
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	442.1902317
Monoisotopic Mass	442.1902317
Topological Polar Surface Area	53.7 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	535
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-C06293-01	Cariprazine Di-N-Oxide
AR-C05583-01	N-Nitroso Cariprazine
AR-C05310-01	N-Didesmethyl Cariprazine
AR-C01455-01	N-Desmethyl Cariprazine
AR-C01456-01	N-Didesmethyl Cariprazine
AR-C01459-01	N-Didesmethyl Cariprazine-d8
AR-C06299-01	N-Nitroso-N-Desmethyl Cariprazine
AR-C06294-01	N-Desmethyl Cariprazine-d8
AR-C06295-01	N-Didesmethyl Cariprazine-d8
AR-C01458-01	N-Desmethyl Cariprazine-d8

Catalog	Name
RM-C013417-01	Cariprazine N-Oxide
CS-O-56381	Cariprazine N-Oxide-2
CS-EO-00462	Cariprazine N-Oxide-1
CS-O-57225	Cariprazine Urea N-Oxide impurity
CS-O-46819	Cariprazine DiN-Oxide
CS-O-57572	Cariprazine piperazine N-Oxide Urea impurity
CS-P-00821	N-Didesmethyl Cariprazine
RM-C013424-01	N-Nitroso Cariprazine
CS-P-00820	N-Desmethyl Cariprazine
CS-P-05489	N-Desmethyl Cariprazine-d8