(Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide

C17H15ClN4O — CID 108842194

IUPAC(Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1ccc(N)cc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C17H15ClN4O/c18-15-8-14(20)6-7-16(15)21-11-13(9-19)17(23)22-10-12-4-2-1-3-5-12/h1-8,11,21H,10,20H2,(H,22,23)/b13-11-
InChIKeyFTBIUHBAQYNQRH-QBFSEMIESA-N
MW326.79 g/mol
LogP3.06
Rot. Bonds5

About (Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide

(Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide (PubChem CID 108842194) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is (Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide
PubChem CID108842194
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name(Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1ccc(N)cc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C17H15ClN4O/c18-15-8-14(20)6-7-16(15)21-11-13(9-19)17(23)22-10-12-4-2-1-3-5-12/h1-8,11,21H,10,20H2,(H,22,23)/b13-11-
InChIKeyFTBIUHBAQYNQRH-QBFSEMIESA-N
XLogP3.06
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 53.06
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-2-chloroanilino)-N-benzyl-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)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide
CID 108842349
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829205
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829577
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836632
(Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108842196
(Z)-N-benzyl-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enamide
CID 108842364
(E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide
CID 7459694
(Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
CID 108842160
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108859233
(Z)-3-(2-amino-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839813
(Z)-N-(4-amino-2-chlorophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108859331
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108839715

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide (CID 108842194) is (Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide is N#C/C(=C/Nc1ccc(N)cc1Cl)C(=O)NCc1ccccc1.
What is the InChIKey of (Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide?
The InChIKey is FTBIUHBAQYNQRH-QBFSEMIESA-N. The full InChI is InChI=1S/C17H15ClN4O/c18-15-8-14(20)6-7-16(15)21-11-13(9-19)17(23)22-10-12-4-2-1-3-5-12/h1-8,11,21H,10,20H2,(H,22,23)/b13-11-.
What are the key properties of (Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide?
(Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide has a molecular weight of 326.79 g/mol, XLogP of 3.06, 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-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 108842194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).