(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide

C18H16ClN3O2 — CID 108836052

IUPAC(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)NCc2ccccc2Cl)c(O)c1
InChIInChI=1S/C18H16ClN3O2/c1-12-6-7-16(17(23)8-12)21-11-14(9-20)18(24)22-10-13-4-2-3-5-15(13)19/h2-8,11,21,23H,10H2,1H3,(H,22,24)/b14-11-
InChIKeyUPHBKECWRMHBCA-KAMYIIQDSA-N
MW341.80 g/mol
LogP3.49
Rot. Bonds5

About (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide

(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide (PubChem CID 108836052) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide
PubChem CID108836052
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)NCc2ccccc2Cl)c(O)c1
InChIInChI=1S/C18H16ClN3O2/c1-12-6-7-16(17(23)8-12)21-11-14(9-20)18(24)22-10-13-4-2-3-5-15(13)19/h2-8,11,21,23H,10H2,1H3,(H,22,24)/b14-11-
InChIKeyUPHBKECWRMHBCA-KAMYIIQDSA-N
XLogP3.49
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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)-3-(5-chloro-2-hydroxyanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835910
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108835864
(Z)-3-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835879
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108835918
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enamide
CID 108835855
3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108835770
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108835767
methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108836093
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(quinolin-8-ylamino)prop-2-enamide
CID 108836033
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108824365
(E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide
CID 7459694
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108837171

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide (CID 108836052) is (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide is Cc1ccc(N/C=C(/C#N)C(=O)NCc2ccccc2Cl)c(O)c1.
What is the InChIKey of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide?
The InChIKey is UPHBKECWRMHBCA-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-12-6-7-16(17(23)8-12)21-11-14(9-20)18(24)22-10-13-4-2-3-5-15(13)19/h2-8,11,21,23H,10H2,1H3,(H,22,24)/b14-11-.
What are the key properties of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide?
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide has a molecular weight of 341.80 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide is sourced from PubChem (CID 108836052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).