(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide

C16H18ClN3O — CID 108835417

IUPAC(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide
SMILESCc1c(Cl)cccc1N/C=C(/C#N)C(=O)NC1CCCC1
InChIInChI=1S/C16H18ClN3O/c1-11-14(17)7-4-8-15(11)19-10-12(9-18)16(21)20-13-5-2-3-6-13/h4,7-8,10,13,19H,2-3,5-6H2,1H3,(H,20,21)/b12-10-
InChIKeyIOUAXDGCXCKUFN-BENRWUELSA-N
MW303.79 g/mol
LogP3.53
Rot. Bonds4

About (Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide

(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide (PubChem CID 108835417) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is (Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide
PubChem CID108835417
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide
SMILESCc1c(Cl)cccc1N/C=C(/C#N)C(=O)NC1CCCC1
InChIInChI=1S/C16H18ClN3O/c1-11-14(17)7-4-8-15(11)19-10-12(9-18)16(21)20-13-5-2-3-6-13/h4,7-8,10,13,19H,2-3,5-6H2,1H3,(H,20,21)/b12-10-
InChIKeyIOUAXDGCXCKUFN-BENRWUELSA-N
XLogP3.53
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.53
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-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide
CID 108837655
(Z)-2-cyano-N-cyclohexyl-3-(2,4-dichloroanilino)prop-2-enamide
CID 108831358
(Z)-2-cyano-N-cyclopentyl-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108835409
(Z)-2-cyano-N-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide
CID 108862661
2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide
CID 108862742
(Z)-2-cyano-N-cyclohexyl-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108831343
3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817561
(Z)-2-cyano-N-cyclohexyl-3-(2,6-diethylanilino)prop-2-enamide
CID 108831412
(Z)-2-cyano-N-cyclopentyl-3-(4-hydroxyanilino)prop-2-enamide
CID 108835427
(Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide
CID 108831603
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-cyclododecylprop-2-enamide
CID 108862565
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108820917

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide?
The IUPAC name of (Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide (CID 108835417) is (Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide?
The canonical SMILES for (Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide is Cc1c(Cl)cccc1N/C=C(/C#N)C(=O)NC1CCCC1.
What is the InChIKey of (Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide?
The InChIKey is IOUAXDGCXCKUFN-BENRWUELSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-11-14(17)7-4-8-15(11)19-10-12(9-18)16(21)20-13-5-2-3-6-13/h4,7-8,10,13,19H,2-3,5-6H2,1H3,(H,20,21)/b12-10-.
What are the key properties of (Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide?
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide has a molecular weight of 303.79 g/mol, XLogP of 3.53, 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-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide is sourced from PubChem (CID 108835417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).