N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide

C18H22N4O2 — CID 108831698

IUPACN-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N/C=C(/C#N)C(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C18H22N4O2/c1-13-7-9-22(10-8-13)18(24)15(11-19)12-20-16-3-5-17(6-4-16)21-14(2)23/h3-6,12-13,20H,7-10H2,1-2H3,(H,21,23)/b15-12-
InChIKeyCFQXNNAXOVVRDL-QINSGFPZSA-N
MW326.40 g/mol
LogP2.72
Rot. Bonds4

About N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide

N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide (PubChem CID 108831698) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
PubChem CID108831698
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N/C=C(/C#N)C(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C18H22N4O2/c1-13-7-9-22(10-8-13)18(24)15(11-19)12-20-16-3-5-17(6-4-16)21-14(2)23/h3-6,12-13,20H,7-10H2,1-2H3,(H,21,23)/b15-12-
InChIKeyCFQXNNAXOVVRDL-QINSGFPZSA-N
XLogP2.72
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.72
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

N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108840986
(Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831904
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-propan-2-ylanilino)prop-2-enenitrile
CID 108831703
(Z)-3-(3,4-dichloroanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831706
(Z)-3-(4-bromo-3-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831994
(Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831983
3-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108831700
(Z)-3-(2,6-difluoroanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831852
1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832076
(Z)-3-(2-hydroxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831857
4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108840987
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-methoxyanilino)prop-2-enenitrile
CID 108841012

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide (CID 108831698) is N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide is CC(=O)Nc1ccc(N/C=C(/C#N)C(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide?
The InChIKey is CFQXNNAXOVVRDL-QINSGFPZSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-7-9-22(10-8-13)18(24)15(11-19)12-20-16-3-5-17(6-4-16)21-14(2)23/h3-6,12-13,20H,7-10H2,1-2H3,(H,21,23)/b15-12-.
What are the key properties of N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide?
N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide has a molecular weight of 326.40 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide is sourced from PubChem (CID 108831698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).