ICI 89406

CAT: 0024-sc-361212Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-361212Size:10 mg

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CAS Number

53671-71-9

Chemical Information

Ici-89406

1-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-phenylurea is a member of ureas.

CAS Number	53671-71-9
PubChem CID	123686
IUPAC Name	1-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-phenylurea
Molecular Formula	C19H22N4O3
Molecular Weight	354.4
XLogP	1.1
Topological Polar Surface Area	106
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Heavy Atom Count	26
Formal Charge	0
Complexity	459

SMILES

C1=CC=C(C=C1)NC(=O)NCCNCC(COC2=CC=CC=C2C#N)O

InChI

InChI=1S/C19H22N4O3/c20-12-15-6-4-5-9-18(15)26-14-17(24)13-21-10-11-22-19(25)23-16-7-2-1-3-8-16/h1-9,17,21,24H,10-11,13-14H2,(H2,22,23,25)

InChIKey

HTLWRKRZKFAAAH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 53671-71-9

CID: 123686

Formula: C19H22N4O3

MW: 354.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	354.4
XLogP3	1.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Exact Mass	354.16919058
Monoisotopic Mass	354.16919058
Topological Polar Surface Area	106 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	459
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
DCA67171-01	ICI 89406