3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]-1-benzyl-1-methylurea

C25H35N5O2 — CID 155007802

IUPAC3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]-1-benzyl-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)NC/C(=C(/N)c1ccc(OC2CCCCC2)cc1)N(C)N
InChIInChI=1S/C25H35N5O2/c1-29(18-19-9-5-3-6-10-19)25(31)28-17-23(30(2)27)24(26)20-13-15-22(16-14-20)32-21-11-7-4-8-12-21/h3,5-6,9-10,13-16,21H,4,7-8,11-12,17-18,26-27H2,1-2H3,(H,28,31)/b24-23-
InChIKeyZSPOGSDJBWPSHI-VHXPQNKSSA-N
MW437.59 g/mol
LogP3.67
Rot. Bonds8

About 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]-1-benzyl-1-methylurea

3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]-1-benzyl-1-methylurea (PubChem CID 155007802) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]-1-benzyl-1-methylurea.

Molecular Properties

Compound Name3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]-1-benzyl-1-methylurea
PubChem CID155007802
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]-1-benzyl-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)NC/C(=C(/N)c1ccc(OC2CCCCC2)cc1)N(C)N
InChIInChI=1S/C25H35N5O2/c1-29(18-19-9-5-3-6-10-19)25(31)28-17-23(30(2)27)24(26)20-13-15-22(16-14-20)32-21-11-7-4-8-12-21/h3,5-6,9-10,13-16,21H,4,7-8,11-12,17-18,26-27H2,1-2H3,(H,28,31)/b24-23-
InChIKeyZSPOGSDJBWPSHI-VHXPQNKSSA-N
XLogP3.67
TPSA96.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]-1-benzyl-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]cyclopentanecarboxamide
CID 155007816
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea
CID 166804141
[(Z)-2-amino-3-(N-amino-4-cyclohexyloxyanilino)prop-2-enyl] N-benzyl-N-methylcarbamate
CID 166853599
(1S)-3-[4-[(E)-3-[amino(methyl)amino]-4-[methyl(phenylmethoxycarbonyl)amino]but-2-en-2-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 166853643
(3-fluorophenyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate
CID 166804221
4-cycloheptyloxybenzamide
CID 141109251
1-benzyl-1-methyl-3-(phenoxymethyl)urea
CID 108888867
(1-propylcyclopropyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate
CID 166804302
(Z)-6-amino-5-[amino(methyl)amino]-N-benzyl-6-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N-methylhex-5-enamide
CID 154936062
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea
CID 167106038
4-cyclopentyloxy-N-[(2-hydroxycyclopentyl)methyl]-N-methylbenzamide
CID 109399951
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-(3-methylbutan-2-yl)urea
CID 166804321

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]-1-benzyl-1-methylurea?
The IUPAC name of 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]-1-benzyl-1-methylurea (CID 155007802) is 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]-1-benzyl-1-methylurea.
What is the SMILES notation for 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]-1-benzyl-1-methylurea?
The canonical SMILES for 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]-1-benzyl-1-methylurea is CN(Cc1ccccc1)C(=O)NC/C(=C(/N)c1ccc(OC2CCCCC2)cc1)N(C)N.
What is the InChIKey of 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]-1-benzyl-1-methylurea?
The InChIKey is ZSPOGSDJBWPSHI-VHXPQNKSSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-29(18-19-9-5-3-6-10-19)25(31)28-17-23(30(2)27)24(26)20-13-15-22(16-14-20)32-21-11-7-4-8-12-21/h3,5-6,9-10,13-16,21H,4,7-8,11-12,17-18,26-27H2,1-2H3,(H,28,31)/b24-23-.
What are the key properties of 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]-1-benzyl-1-methylurea?
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]-1-benzyl-1-methylurea has a molecular weight of 437.59 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]-1-benzyl-1-methylurea is sourced from PubChem (CID 155007802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).