4-[(E)-3-[(1-cyanocyclopentyl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide

C19H21N3O2 — CID 75535401

IUPAC4-[(E)-3-[(1-cyanocyclopentyl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
SMILESN#CC1(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)CCCC1
InChIInChI=1S/C19H21N3O2/c20-13-19(11-1-2-12-19)22-17(23)10-5-14-3-6-15(7-4-14)18(24)21-16-8-9-16/h3-7,10,16H,1-2,8-9,11-12H2,(H,21,24)(H,22,23)/b10-5+
InChIKeyDMHZSTDEMAYNFC-BJMVGYQFSA-N
MW323.40 g/mol
LogP2.54
Rot. Bonds5

About 4-[(E)-3-[(1-cyanocyclopentyl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide

4-[(E)-3-[(1-cyanocyclopentyl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide (PubChem CID 75535401) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-[(E)-3-[(1-cyanocyclopentyl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[(1-cyanocyclopentyl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
PubChem CID75535401
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name4-[(E)-3-[(1-cyanocyclopentyl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
SMILESN#CC1(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)CCCC1
InChIInChI=1S/C19H21N3O2/c20-13-19(11-1-2-12-19)22-17(23)10-5-14-3-6-15(7-4-14)18(24)21-16-8-9-16/h3-7,10,16H,1-2,8-9,11-12H2,(H,21,24)(H,22,23)/b10-5+
InChIKeyDMHZSTDEMAYNFC-BJMVGYQFSA-N
XLogP2.54
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 75361658
methyl 1-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 46569343
4-[(E)-3-(cycloheptylamino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35559791
N-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylcyclobutyl)amino]prop-1-enyl]benzamide
CID 39997247
3-[4-(cyclobutylcarbamoyl)phenyl]prop-2-enoic acid
CID 76943368
N-cyclopropyl-4-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]benzamide
CID 78854415
N-cyclopropyl-4-[(E)-3-(3-methoxypropylamino)-3-oxoprop-1-enyl]benzamide
CID 35556653
4-[(E)-3-(4-acetylanilino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 46568917
N-cyclopropyl-4-[(E)-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]benzamide
CID 35551214
4-[(E)-3-[[2-(tert-butylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35714063
N-(1-cyanocyclohexyl)-4-hydroxybenzamide
CID 60717123
N-(1-cyanocyclopentyl)-4-fluorobenzamide
CID 60660161

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(1-cyanocyclopentyl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[(E)-3-[(1-cyanocyclopentyl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide (CID 75535401) is 4-[(E)-3-[(1-cyanocyclopentyl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[(E)-3-[(1-cyanocyclopentyl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[(E)-3-[(1-cyanocyclopentyl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide is N#CC1(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)CCCC1.
What is the InChIKey of 4-[(E)-3-[(1-cyanocyclopentyl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
The InChIKey is DMHZSTDEMAYNFC-BJMVGYQFSA-N. The full InChI is InChI=1S/C19H21N3O2/c20-13-19(11-1-2-12-19)22-17(23)10-5-14-3-6-15(7-4-14)18(24)21-16-8-9-16/h3-7,10,16H,1-2,8-9,11-12H2,(H,21,24)(H,22,23)/b10-5+.
What are the key properties of 4-[(E)-3-[(1-cyanocyclopentyl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
4-[(E)-3-[(1-cyanocyclopentyl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide has a molecular weight of 323.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(1-cyanocyclopentyl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 75535401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).