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

C17H20N4O2 — CID 108831935

IUPAC4-amino-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]benzamide
SMILESCC1CCN(C(=O)/C(C#N)=C\NC(=O)c2ccc(N)cc2)CC1
InChIInChI=1S/C17H20N4O2/c1-12-6-8-21(9-7-12)17(23)14(10-18)11-20-16(22)13-2-4-15(19)5-3-13/h2-5,11-12H,6-9,19H2,1H3,(H,20,22)/b14-11-
InChIKeyYRPHFNDQUQXFID-KAMYIIQDSA-N
MW312.37 g/mol
LogP1.66
Rot. Bonds3

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

4-amino-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]benzamide (PubChem CID 108831935) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-amino-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]benzamide
PubChem CID108831935
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name4-amino-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]benzamide
SMILESCC1CCN(C(=O)/C(C#N)=C\NC(=O)c2ccc(N)cc2)CC1
InChIInChI=1S/C17H20N4O2/c1-12-6-8-21(9-7-12)17(23)14(10-18)11-20-16(22)13-2-4-15(19)5-3-13/h2-5,11-12H,6-9,19H2,1H3,(H,20,22)/b14-11-
InChIKeyYRPHFNDQUQXFID-KAMYIIQDSA-N
XLogP1.66
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108831851
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile
CID 108832048
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-propan-2-ylanilino)prop-2-enenitrile
CID 108831703
(Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831983
N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108831698
(Z)-3-(2,6-difluoroanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831852
(Z)-3-(2-hydroxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831857
N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108831972
(Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831904
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831821
(Z)-3-(3,4-dichloroanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831706
(Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108832018

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 4-amino-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]benzamide (CID 108831935) is 4-amino-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 4-amino-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 4-amino-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]benzamide is CC1CCN(C(=O)/C(C#N)=C\NC(=O)c2ccc(N)cc2)CC1.
What is the InChIKey of 4-amino-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]benzamide?
The InChIKey is YRPHFNDQUQXFID-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-12-6-8-21(9-7-12)17(23)14(10-18)11-20-16(22)13-2-4-15(19)5-3-13/h2-5,11-12H,6-9,19H2,1H3,(H,20,22)/b14-11-.
What are the key properties of 4-amino-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]benzamide?
4-amino-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]benzamide has a molecular weight of 312.37 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 108831935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).