(Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide

C18H22ClN3O — CID 108831603

IUPAC(Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide
SMILESCc1cc(C)c(N/C=C(/C#N)C(=O)NC2CCCCC2)c(Cl)c1
InChIInChI=1S/C18H22ClN3O/c1-12-8-13(2)17(16(19)9-12)21-11-14(10-20)18(23)22-15-6-4-3-5-7-15/h8-9,11,15,21H,3-7H2,1-2H3,(H,22,23)/b14-11-
InChIKeyJPLXHXUIZJFHHE-KAMYIIQDSA-N
MW331.85 g/mol
LogP4.23
Rot. Bonds4

About (Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide

(Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide (PubChem CID 108831603) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is (Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide
PubChem CID108831603
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name(Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide
SMILESCc1cc(C)c(N/C=C(/C#N)C(=O)NC2CCCCC2)c(Cl)c1
InChIInChI=1S/C18H22ClN3O/c1-12-8-13(2)17(16(19)9-12)21-11-14(10-20)18(23)22-15-6-4-3-5-7-15/h8-9,11,15,21H,3-7H2,1-2H3,(H,22,23)/b14-11-
InChIKeyJPLXHXUIZJFHHE-KAMYIIQDSA-N
XLogP4.23
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 54.23
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-tert-butyl-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide
CID 108837919
(Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854639
(Z)-2-cyano-N-cyclohexyl-3-(2,4-dichloroanilino)prop-2-enamide
CID 108831358
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835417
(Z)-2-cyano-N-cyclohexyl-3-(2,6-diethylanilino)prop-2-enamide
CID 108831412
(Z)-2-cyano-N-cyclohexyl-3-(methylamino)prop-2-enamide
CID 108831518
(Z)-N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide
CID 108856504
(Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828632
(Z)-2-cyano-N-cyclododecyl-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108862625
(Z)-2-cyano-N-cyclohexyl-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108831470
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-cyclopentylprop-2-enamide
CID 108835512
(Z)-2-cyano-N-cyclohexyl-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide
CID 108831610

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide?
The IUPAC name of (Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide (CID 108831603) is (Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide is Cc1cc(C)c(N/C=C(/C#N)C(=O)NC2CCCCC2)c(Cl)c1.
What is the InChIKey of (Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide?
The InChIKey is JPLXHXUIZJFHHE-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-12-8-13(2)17(16(19)9-12)21-11-14(10-20)18(23)22-15-6-4-3-5-7-15/h8-9,11,15,21H,3-7H2,1-2H3,(H,22,23)/b14-11-.
What are the key properties of (Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide?
(Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide has a molecular weight of 331.85 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide is sourced from PubChem (CID 108831603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).