1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide

C18H22N4O2 — CID 47086138

IUPAC1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide
SMILESN#C/C(=C/N1CCC(C(N)=O)CC1)C(=O)NCCc1ccccc1
InChIInChI=1S/C18H22N4O2/c19-12-16(13-22-10-7-15(8-11-22)17(20)23)18(24)21-9-6-14-4-2-1-3-5-14/h1-5,13,15H,6-11H2,(H2,20,23)(H,21,24)/b16-13-
InChIKeyHXOKMTFTBJABNC-SSZFMOIBSA-N
MW326.40 g/mol
LogP0.95
Rot. Bonds6

About 1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide

1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide (PubChem CID 47086138) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide
PubChem CID47086138
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide
SMILESN#C/C(=C/N1CCC(C(N)=O)CC1)C(=O)NCCc1ccccc1
InChIInChI=1S/C18H22N4O2/c19-12-16(13-22-10-7-15(8-11-22)17(20)23)18(24)21-9-6-14-4-2-1-3-5-14/h1-5,13,15H,6-11H2,(H2,20,23)(H,21,24)/b16-13-
InChIKeyHXOKMTFTBJABNC-SSZFMOIBSA-N
XLogP0.95
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperidine-4-carboxamide
CID 108820431
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 98344666
(E)-2-cyano-3-(4-methylpiperazin-4-ium-1-yl)-N-(2-phenylethyl)prop-2-enamide
CID 7711309
1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 98429495
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836202
(Z)-2-cyano-3-(2-ethylpiperidin-1-yl)-N-(2-phenylethyl)prop-2-enamide
CID 108835203
1-[(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108863165
1-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108830114
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838876
(Z)-2-cyano-3-(cyclopentylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835088
1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108821177
methyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851661

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide (CID 47086138) is 1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide is N#C/C(=C/N1CCC(C(N)=O)CC1)C(=O)NCCc1ccccc1.
What is the InChIKey of 1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide?
The InChIKey is HXOKMTFTBJABNC-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H22N4O2/c19-12-16(13-22-10-7-15(8-11-22)17(20)23)18(24)21-9-6-14-4-2-1-3-5-14/h1-5,13,15H,6-11H2,(H2,20,23)(H,21,24)/b16-13-.
What are the key properties of 1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide?
1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide is sourced from PubChem (CID 47086138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).