(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide

C18H17ClN4O — CID 108859466

IUPAC(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide
SMILESCc1ccc(CN/C=C(/C#N)C(=O)Nc2ccc(N)c(Cl)c2)cc1
InChIInChI=1S/C18H17ClN4O/c1-12-2-4-13(5-3-12)10-22-11-14(9-20)18(24)23-15-6-7-17(21)16(19)8-15/h2-8,11,22H,10,21H2,1H3,(H,23,24)/b14-11-
InChIKeyHMCAVICHBZGXLJ-KAMYIIQDSA-N
MW340.81 g/mol
LogP3.37
Rot. Bonds5

About (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide

(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide (PubChem CID 108859466) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide
PubChem CID108859466
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide
SMILESCc1ccc(CN/C=C(/C#N)C(=O)Nc2ccc(N)c(Cl)c2)cc1
InChIInChI=1S/C18H17ClN4O/c1-12-2-4-13(5-3-12)10-22-11-14(9-20)18(24)23-15-6-7-17(21)16(19)8-15/h2-8,11,22H,10,21H2,1H3,(H,23,24)/b14-11-
InChIKeyHMCAVICHBZGXLJ-KAMYIIQDSA-N
XLogP3.37
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-[(4-methylphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
CID 108852993
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108859538
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108821788
(Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108817977
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108859278
(Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839617
(Z)-N-(3-chlorophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108860367
(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851071
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2,5-dichloroanilino)prop-2-enamide
CID 108859256
(Z)-N-(4-acetylphenyl)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enamide
CID 108856337
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108860605
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide
CID 108860895

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide (CID 108859466) is (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide is Cc1ccc(CN/C=C(/C#N)C(=O)Nc2ccc(N)c(Cl)c2)cc1.
What is the InChIKey of (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide?
The InChIKey is HMCAVICHBZGXLJ-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-12-2-4-13(5-3-12)10-22-11-14(9-20)18(24)23-15-6-7-17(21)16(19)8-15/h2-8,11,22H,10,21H2,1H3,(H,23,24)/b14-11-.
What are the key properties of (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide?
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide has a molecular weight of 340.81 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide is sourced from PubChem (CID 108859466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).