N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide

C16H18ClN3O — CID 7463196

IUPACN-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide
SMILESC[C@@H]1CCCN(C=C(C#N)C(=O)Nc2cccc(Cl)c2)C1
InChIInChI=1S/C16H18ClN3O/c1-12-4-3-7-20(10-12)11-13(9-18)16(21)19-15-6-2-5-14(17)8-15/h2,5-6,8,11-12H,3-4,7,10H2,1H3,(H,19,21)/t12-/m1/s1
InChIKeyLTQLKTOLZKGLED-GFCCVEGCSA-N
MW303.79 g/mol
LogP3.42
Rot. Bonds3

About N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide

N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide (PubChem CID 7463196) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide
PubChem CID7463196
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC NameN-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide
SMILESC[C@@H]1CCCN(C=C(C#N)C(=O)Nc2cccc(Cl)c2)C1
InChIInChI=1S/C16H18ClN3O/c1-12-4-3-7-20(10-12)11-13(9-18)16(21)19-15-6-2-5-14(17)8-15/h2,5-6,8,11-12H,3-4,7,10H2,1H3,(H,19,21)/t12-/m1/s1
InChIKeyLTQLKTOLZKGLED-GFCCVEGCSA-N
XLogP3.42
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 ≤ 53.42
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)-N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide
CID 98394768
4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid
CID 108823303
(Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108818082
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108827776
(Z)-N-(3-chlorophenyl)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enamide
CID 47086147
ethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 22695890
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide
CID 108858500
3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 7463179
(Z)-N-(4-butylphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108828149
(Z)-N-(3-chlorophenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide
CID 108860346
(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108853278
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920705

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide?
The IUPAC name of N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide (CID 7463196) is N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide?
The canonical SMILES for N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide is C[C@@H]1CCCN(C=C(C#N)C(=O)Nc2cccc(Cl)c2)C1.
What is the InChIKey of N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide?
The InChIKey is LTQLKTOLZKGLED-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-12-4-3-7-20(10-12)11-13(9-18)16(21)19-15-6-2-5-14(17)8-15/h2,5-6,8,11-12H,3-4,7,10H2,1H3,(H,19,21)/t12-/m1/s1.
What are the key properties of N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide?
N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide has a molecular weight of 303.79 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide is sourced from PubChem (CID 7463196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).