(Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide

C17H14Cl2N4O — CID 108839617

IUPAC(Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1ccc(N)c(Cl)c1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N4O/c18-13-3-1-11(2-4-13)9-23-17(24)12(8-20)10-22-14-5-6-16(21)15(19)7-14/h1-7,10,22H,9,21H2,(H,23,24)/b12-10-
InChIKeyLLPLDBLMWKCUPI-BENRWUELSA-N
MW361.23 g/mol
LogP3.71
Rot. Bonds5

About (Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide

(Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide (PubChem CID 108839617) has the molecular formula C17H14Cl2N4O and a molecular weight of 361.23 g/mol. Its IUPAC name is (Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
PubChem CID108839617
Molecular FormulaC17H14Cl2N4O
Molecular Weight361.23 g/mol
Exact Mass360.05
IUPAC Name(Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1ccc(N)c(Cl)c1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N4O/c18-13-3-1-11(2-4-13)9-23-17(24)12(8-20)10-22-14-5-6-16(21)15(19)7-14/h1-7,10,22H,9,21H2,(H,23,24)/b12-10-
InChIKeyLLPLDBLMWKCUPI-BENRWUELSA-N
XLogP3.71
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 53.71
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'}

Analyze (Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-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-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839732
3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817658
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108839814
(Z)-3-(2-amino-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839813
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108839639
(Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836633
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide
CID 108839816
(Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839601
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108859466
(Z)-3-(5-chloro-2-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839591
1-(4-amino-3-chlorophenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108899226
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2,5-dichloroanilino)prop-2-enamide
CID 108859256

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide (CID 108839617) is (Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide is N#C/C(=C/Nc1ccc(N)c(Cl)c1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The InChIKey is LLPLDBLMWKCUPI-BENRWUELSA-N. The full InChI is InChI=1S/C17H14Cl2N4O/c18-13-3-1-11(2-4-13)9-23-17(24)12(8-20)10-22-14-5-6-16(21)15(19)7-14/h1-7,10,22H,9,21H2,(H,23,24)/b12-10-.
What are the key properties of (Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
(Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide has a molecular weight of 361.23 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108839617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).