(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide

C18H22BrN3O — CID 108830541

IUPAC(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
SMILESCN(C(=O)/C(C#N)=C\NCc1cccc(Br)c1)C1CCCCC1
InChIInChI=1S/C18H22BrN3O/c1-22(17-8-3-2-4-9-17)18(23)15(11-20)13-21-12-14-6-5-7-16(19)10-14/h5-7,10,13,17,21H,2-4,8-9,12H2,1H3/b15-13-
InChIKeyWWKDNWACHGAZHX-SQFISAMPSA-N
MW376.30 g/mol
LogP3.74
Rot. Bonds5

About (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide

(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide (PubChem CID 108830541) has the molecular formula C18H22BrN3O and a molecular weight of 376.30 g/mol. Its IUPAC name is (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
PubChem CID108830541
Molecular FormulaC18H22BrN3O
Molecular Weight376.30 g/mol
Exact Mass375.09
IUPAC Name(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
SMILESCN(C(=O)/C(C#N)=C\NCc1cccc(Br)c1)C1CCCCC1
InChIInChI=1S/C18H22BrN3O/c1-22(17-8-3-2-4-9-17)18(23)15(11-20)13-21-12-14-6-5-7-16(19)10-14/h5-7,10,13,17,21H,2-4,8-9,12H2,1H3/b15-13-
InChIKeyWWKDNWACHGAZHX-SQFISAMPSA-N
XLogP3.74
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide 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

(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830343
(Z)-2-cyano-N-cyclohexyl-3-[(4-methoxyphenyl)methylamino]-N-methylprop-2-enamide
CID 108830273
(Z)-2-cyano-N-methyl-3-[(3-methylphenyl)methylamino]-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838711
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108830422
(Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830481
(Z)-2-cyano-N-cyclohexyl-3-(4-ethylanilino)-N-methylprop-2-enamide
CID 108830370
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(propylamino)prop-2-enamide
CID 108830218
(Z)-3-(4-aminoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830212
(Z)-2-cyano-N-cyclohexyl-3-(4-iodoanilino)-N-methylprop-2-enamide
CID 108830485
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-nitroanilino)prop-2-enamide
CID 108830307
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838449
(Z)-N-(4-bromophenyl)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108816011

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
The IUPAC name of (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide (CID 108830541) is (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide.
What is the SMILES notation for (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
The canonical SMILES for (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide is CN(C(=O)/C(C#N)=C\NCc1cccc(Br)c1)C1CCCCC1.
What is the InChIKey of (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
The InChIKey is WWKDNWACHGAZHX-SQFISAMPSA-N. The full InChI is InChI=1S/C18H22BrN3O/c1-22(17-8-3-2-4-9-17)18(23)15(11-20)13-21-12-14-6-5-7-16(19)10-14/h5-7,10,13,17,21H,2-4,8-9,12H2,1H3/b15-13-.
What are the key properties of (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide has a molecular weight of 376.30 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide is sourced from PubChem (CID 108830541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).