4-[(E)-3-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide

C20H24N4O2 — CID 75361658

IUPAC4-[(E)-3-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
SMILESCN1CCC(C#N)(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)CC1
InChIInChI=1S/C20H24N4O2/c1-24-12-10-20(14-21,11-13-24)23-18(25)9-4-15-2-5-16(6-3-15)19(26)22-17-7-8-17/h2-6,9,17H,7-8,10-13H2,1H3,(H,22,26)(H,23,25)/b9-4+
InChIKeyIYTJCYGDFAIJQB-RUDMXATFSA-N
MW352.44 g/mol
LogP1.70
Rot. Bonds5

About 4-[(E)-3-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide

4-[(E)-3-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide (PubChem CID 75361658) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 4-[(E)-3-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
PubChem CID75361658
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name4-[(E)-3-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
SMILESCN1CCC(C#N)(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)CC1
InChIInChI=1S/C20H24N4O2/c1-24-12-10-20(14-21,11-13-24)23-18(25)9-4-15-2-5-16(6-3-15)19(26)22-17-7-8-17/h2-6,9,17H,7-8,10-13H2,1H3,(H,22,26)(H,23,25)/b9-4+
InChIKeyIYTJCYGDFAIJQB-RUDMXATFSA-N
XLogP1.70
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[(1-cyanocyclopentyl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 75535401
methyl 1-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 46569343
N-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylcyclobutyl)amino]prop-1-enyl]benzamide
CID 39997247
4-[(E)-3-(cycloheptylamino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35559791
N-cyclopropyl-4-[(E)-3-(3-methoxypropylamino)-3-oxoprop-1-enyl]benzamide
CID 35556653
N-cyclopropyl-4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzamide
CID 35747688
N-cyclopropyl-4-[(E)-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]benzamide
CID 35551214
4-[(E)-3-(4-acetylanilino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 46568917
4-[(E)-3-[[2-(tert-butylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35714063
N-cyclopropyl-4-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]benzamide
CID 78854415
N-cyclopropyl-4-[(E)-3-[2-(4-ethylbenzoyl)hydrazinyl]-3-oxoprop-1-enyl]benzamide
CID 134048452
N-cyclopropyl-4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]benzamide
CID 31829368

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[(E)-3-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide (CID 75361658) is 4-[(E)-3-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[(E)-3-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[(E)-3-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide is CN1CCC(C#N)(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)CC1.
What is the InChIKey of 4-[(E)-3-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
The InChIKey is IYTJCYGDFAIJQB-RUDMXATFSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-24-12-10-20(14-21,11-13-24)23-18(25)9-4-15-2-5-16(6-3-15)19(26)22-17-7-8-17/h2-6,9,17H,7-8,10-13H2,1H3,(H,22,26)(H,23,25)/b9-4+.
What are the key properties of 4-[(E)-3-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
4-[(E)-3-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide has a molecular weight of 352.44 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 75361658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).