N-[4-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-4-oxobutyl]benzamide

C17H22N2O3 — CID 111661232

IUPACN-[4-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccccc1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C17H22N2O3/c20-12-13-8-9-15(11-13)19-16(21)7-4-10-18-17(22)14-5-2-1-3-6-14/h1-3,5-6,8-9,13,15,20H,4,7,10-12H2,(H,18,22)(H,19,21)/t13-,15+/m0/s1
InChIKeyVPUXUBHNBXXTQI-DZGCQCFKSA-N
MW302.37 g/mol
LogP1.25
Rot. Bonds7

About N-[4-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-4-oxobutyl]benzamide

N-[4-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-4-oxobutyl]benzamide (PubChem CID 111661232) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is N-[4-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-4-oxobutyl]benzamide.

Molecular Properties

Compound NameN-[4-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-4-oxobutyl]benzamide
PubChem CID111661232
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC NameN-[4-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccccc1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C17H22N2O3/c20-12-13-8-9-15(11-13)19-16(21)7-4-10-18-17(22)14-5-2-1-3-6-14/h1-3,5-6,8-9,13,15,20H,4,7,10-12H2,(H,18,22)(H,19,21)/t13-,15+/m0/s1
InChIKeyVPUXUBHNBXXTQI-DZGCQCFKSA-N
XLogP1.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(4-phenylphenyl)acetamide
CID 111661356
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(2-hydroxyphenyl)acetamide
CID 111661488
N-(4-hydrazinyl-4-oxobutyl)benzamide
CID 4736868
N-[6-[(3-hydroxy-5,5-dimethylcyclohex-2-en-1-yl)amino]-6-oxohexyl]benzamide
CID 167803950
N-[4-(butylamino)-4-oxobutyl]benzamide
CID 78795173
N-[4-oxo-4-(propylamino)butyl]benzamide
CID 78795088
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(E)-3-phenylprop-2-enyl]urea
CID 111631019
N-[6-(5-hydroxypentylamino)-6-oxohexyl]benzamide
CID 110839273
N-(4-oxopentyl)benzamide
CID 10798281
N-[4-(cyclopropylamino)-4-oxobutyl]-4-iodobenzamide
CID 112727989
N-[4-oxo-4-[2-(1H-pyrrole-2-carbonyl)hydrazinyl]butyl]benzamide
CID 78814112
4-(4-benzamidobutanoylamino)benzamide
CID 29374160

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-4-oxobutyl]benzamide?
The IUPAC name of N-[4-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-4-oxobutyl]benzamide (CID 111661232) is N-[4-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-4-oxobutyl]benzamide.
What is the SMILES notation for N-[4-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-4-oxobutyl]benzamide?
The canonical SMILES for N-[4-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-4-oxobutyl]benzamide is O=C(CCCNC(=O)c1ccccc1)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of N-[4-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-4-oxobutyl]benzamide?
The InChIKey is VPUXUBHNBXXTQI-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-12-13-8-9-15(11-13)19-16(21)7-4-10-18-17(22)14-5-2-1-3-6-14/h1-3,5-6,8-9,13,15,20H,4,7,10-12H2,(H,18,22)(H,19,21)/t13-,15+/m0/s1.
What are the key properties of N-[4-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-4-oxobutyl]benzamide?
N-[4-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-4-oxobutyl]benzamide has a molecular weight of 302.37 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-4-oxobutyl]benzamide is sourced from PubChem (CID 111661232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).