DCLX069

CAT: 0127-BUP12363-06Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP12363-06Size:500 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

792946-69-1

Synonyms

DCLX 069, DCLX-069

Purity

=95%

Smiles

CCOC(=O)C1=CC(N)=C(C=C1)N1CCN(CC2=CC=CC=C2)CC1

Chemical Information

Ethyl 3-amino-4-(4-benzylpiperazin-1-yl)benzoate

CAS Number	792946-69-1
PubChem CID	2997002
IUPAC Name	ethyl 3-amino-4-(4-benzylpiperazin-1-yl)benzoate
Molecular Formula	C20H25N3O2
Molecular Weight	339.4
XLogP	2.9
Topological Polar Surface Area	58.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	25
Formal Charge	0
Complexity	417

SMILES

CCOC(=O)C1=CC(=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3)N

InChI

InChI=1S/C20H25N3O2/c1-2-25-20(24)17-8-9-19(18(21)14-17)23-12-10-22(11-13-23)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15,21H2,1H3

InChIKey

RITRCMIWRZBDID-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 792946-69-1

CID: 2997002

Formula: C20H25N3O2

MW: 339.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	339.4
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	339.19467705
Monoisotopic Mass	339.19467705
Topological Polar Surface Area	58.8 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	417
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