(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide

C18H16ClN3O — CID 108858474

IUPAC(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\Nc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C18H16ClN3O/c1-12-4-3-5-16(8-12)22-18(23)14(10-20)11-21-15-7-6-13(2)17(19)9-15/h3-9,11,21H,1-2H3,(H,22,23)/b14-11-
InChIKeyBJIVZUKVPQWJRA-KAMYIIQDSA-N
MW325.80 g/mol
LogP4.41
Rot. Bonds4

About (Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide

(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide (PubChem CID 108858474) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
PubChem CID108858474
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\Nc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C18H16ClN3O/c1-12-4-3-5-16(8-12)22-18(23)14(10-20)11-21-15-7-6-13(2)17(19)9-15/h3-9,11,21H,1-2H3,(H,22,23)/b14-11-
InChIKeyBJIVZUKVPQWJRA-KAMYIIQDSA-N
XLogP4.41
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.41
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-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108822043
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823151
(Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858457
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858549
(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108822131
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858750
(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821752
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide
CID 108822050
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920705
(Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide
CID 108859670
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide
CID 46920697
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108822227

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide (CID 108858474) is (Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C\Nc2ccc(C)c(Cl)c2)c1.
What is the InChIKey of (Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is BJIVZUKVPQWJRA-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H16ClN3O/c1-12-4-3-5-16(8-12)22-18(23)14(10-20)11-21-15-7-6-13(2)17(19)9-15/h3-9,11,21H,1-2H3,(H,22,23)/b14-11-.
What are the key properties of (Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 325.80 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108858474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).