3-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide

C18H24N2O3 — CID 111661623

IUPAC3-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)N[C@@H]2C=C[C@H](CO)C2)c1
InChIInChI=1S/C18H24N2O3/c1-18(2,3)17(23)20-14-6-4-5-13(10-14)16(22)19-15-8-7-12(9-15)11-21/h4-8,10,12,15,21H,9,11H2,1-3H3,(H,19,22)(H,20,23)/t12-,15+/m0/s1
InChIKeyDOIRTOFIWKXOON-SWLSCSKDSA-N
MW316.40 g/mol
LogP2.34
Rot. Bonds4

About 3-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide

3-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide (PubChem CID 111661623) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide
PubChem CID111661623
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name3-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)N[C@@H]2C=C[C@H](CO)C2)c1
InChIInChI=1S/C18H24N2O3/c1-18(2,3)17(23)20-14-6-4-5-13(10-14)16(22)19-15-8-7-12(9-15)11-21/h4-8,10,12,15,21H,9,11H2,1-3H3,(H,19,22)(H,20,23)/t12-,15+/m0/s1
InChIKeyDOIRTOFIWKXOON-SWLSCSKDSA-N
XLogP2.34
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-3-(2,2-dimethylpropanoylamino)benzamide
CID 17170559
3-(2,2-dimethylpropanoylamino)-N-(4-methylcyclohexyl)benzamide
CID 134057675
5-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methylthiophene-2-carboxamide
CID 84592067
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3H-benzimidazole-5-carboxamide
CID 111697069
3-(2,2-dimethylpropanoylamino)-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 46419714
3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]benzamide
CID 17297099
3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]-N-methylbenzamide
CID 134050295
N-(4-carbamoylphenyl)-3-(2,2-dimethylpropanoylamino)benzamide
CID 29404148
3-(2,2-dimethylpropanoylamino)-N-propan-2-ylbenzamide
CID 17197425
3-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-methoxybenzamide
CID 111697126
N-(2,6-diethylphenyl)-3-(2,2-dimethylpropanoylamino)benzamide
CID 35339689
3-(2,2-dimethylpropanoylamino)-N-(4-hydroxyphenyl)benzamide
CID 789614

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide?
The IUPAC name of 3-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide (CID 111661623) is 3-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide.
What is the SMILES notation for 3-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide?
The canonical SMILES for 3-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide is CC(C)(C)C(=O)Nc1cccc(C(=O)N[C@@H]2C=C[C@H](CO)C2)c1.
What is the InChIKey of 3-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide?
The InChIKey is DOIRTOFIWKXOON-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18(2,3)17(23)20-14-6-4-5-13(10-14)16(22)19-15-8-7-12(9-15)11-21/h4-8,10,12,15,21H,9,11H2,1-3H3,(H,19,22)(H,20,23)/t12-,15+/m0/s1.
What are the key properties of 3-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide?
3-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide has a molecular weight of 316.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide is sourced from PubChem (CID 111661623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).