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

C18H16ClN3O — CID 108860605

IUPAC(Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
SMILESCc1cccc(CN/C=C(/C#N)C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C18H16ClN3O/c1-13-4-2-5-14(8-13)11-21-12-15(10-20)18(23)22-17-7-3-6-16(19)9-17/h2-9,12,21H,11H2,1H3,(H,22,23)/b15-12-
InChIKeyIKUKHKYZOJIQMW-QINSGFPZSA-N
MW325.80 g/mol
LogP3.78
Rot. Bonds5

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

(Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide (PubChem CID 108860605) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is (Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
PubChem CID108860605
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name(Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
SMILESCc1cccc(CN/C=C(/C#N)C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C18H16ClN3O/c1-13-4-2-5-14(8-13)11-21-12-15(10-20)18(23)22-17-7-3-6-16(19)9-17/h2-9,12,21H,11H2,1H3,(H,22,23)/b15-12-
InChIKeyIKUKHKYZOJIQMW-QINSGFPZSA-N
XLogP3.78
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(3-chlorophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108860367
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858790
(Z)-N-(4-acetylphenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108856550
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853569
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815277
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920705
(Z)-N-tert-butyl-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108837965
(Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860604
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108860546
3-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoic acid
CID 108816391
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide
CID 46920697
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108853939

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide (CID 108860605) is (Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide is Cc1cccc(CN/C=C(/C#N)C(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of (Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide?
The InChIKey is IKUKHKYZOJIQMW-QINSGFPZSA-N. The full InChI is InChI=1S/C18H16ClN3O/c1-13-4-2-5-14(8-13)11-21-12-15(10-20)18(23)22-17-7-3-6-16(19)9-17/h2-9,12,21H,11H2,1H3,(H,22,23)/b15-12-.
What are the key properties of (Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide?
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide has a molecular weight of 325.80 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide is sourced from PubChem (CID 108860605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).