(Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile

C16H18ClN3O — CID 108862230

IUPAC(Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(Cl)cc1N/C=C(/C#N)C(=O)N1CCCCC1
InChIInChI=1S/C16H18ClN3O/c1-12-5-6-14(17)9-15(12)19-11-13(10-18)16(21)20-7-3-2-4-8-20/h5-6,9,11,19H,2-4,7-8H2,1H3/b13-11-
InChIKeyZAKUUTUDEWECNL-QBFSEMIESA-N
MW303.79 g/mol
LogP3.48
Rot. Bonds3

About (Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile

(Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 108862230) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is (Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID108862230
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name(Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(Cl)cc1N/C=C(/C#N)C(=O)N1CCCCC1
InChIInChI=1S/C16H18ClN3O/c1-12-5-6-14(17)9-15(12)19-11-13(10-18)16(21)20-7-3-2-4-8-20/h5-6,9,11,19H,2-4,7-8H2,1H3/b13-11-
InChIKeyZAKUUTUDEWECNL-QBFSEMIESA-N
XLogP3.48
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.48
H-Bond Donors ≤ 51
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)-3-(5-chloro-2-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834755
(Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862020
(Z)-3-(2,5-dichloroanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843576
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(4-chloro-2-methylanilino)prop-2-enenitrile
CID 108863972
1-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832098
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817259
(Z)-3-(5-chloro-2-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839591
methyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate
CID 108862234
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855192
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2,5-dichloroanilino)prop-2-enenitrile
CID 108832462
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile
CID 108841052
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858549

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 108862230) is (Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile is Cc1ccc(Cl)cc1N/C=C(/C#N)C(=O)N1CCCCC1.
What is the InChIKey of (Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is ZAKUUTUDEWECNL-QBFSEMIESA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-12-5-6-14(17)9-15(12)19-11-13(10-18)16(21)20-7-3-2-4-8-20/h5-6,9,11,19H,2-4,7-8H2,1H3/b13-11-.
What are the key properties of (Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 303.79 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108862230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).