(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide

C17H15ClN4O — CID 108859233

IUPAC(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
SMILESCc1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C17H15ClN4O/c1-11-4-2-3-5-15(11)21-10-12(9-19)17(23)22-16-7-6-13(20)8-14(16)18/h2-8,10,21H,20H2,1H3,(H,22,23)/b12-10-
InChIKeyBXGHPJRNHZKHJV-BENRWUELSA-N
MW326.79 g/mol
LogP3.69
Rot. Bonds4

About (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide

(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide (PubChem CID 108859233) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
PubChem CID108859233
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
SMILESCc1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C17H15ClN4O/c1-11-4-2-3-5-15(11)21-10-12(9-19)17(23)22-16-7-6-13(20)8-14(16)18/h2-8,10,21H,20H2,1H3,(H,22,23)/b12-10-
InChIKeyBXGHPJRNHZKHJV-BENRWUELSA-N
XLogP3.69
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 53.69
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-N-(2,5-dichlorophenyl)-3-(2-methylanilino)prop-2-enamide
CID 108825385
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108859211
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108824365
(Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 108821583
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide
CID 108859513
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108859805
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108859903
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108859491
(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride
CID 108824542
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829577
(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide
CID 108859407
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 108821564

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide (CID 108859233) is (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide is Cc1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(N)cc1Cl.
What is the InChIKey of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide?
The InChIKey is BXGHPJRNHZKHJV-BENRWUELSA-N. The full InChI is InChI=1S/C17H15ClN4O/c1-11-4-2-3-5-15(11)21-10-12(9-19)17(23)22-16-7-6-13(20)8-14(16)18/h2-8,10,21H,20H2,1H3,(H,22,23)/b12-10-.
What are the key properties of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide?
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide has a molecular weight of 326.79 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide is sourced from PubChem (CID 108859233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).