1-(4-aminobenzoyl)azepan-3-one

C13H16N2O2 — CID 91274921

IUPAC1-(4-aminobenzoyl)azepan-3-one
SMILESNc1ccc(C(=O)N2CCCCC(=O)C2)cc1
InChIInChI=1S/C13H16N2O2/c14-11-6-4-10(5-7-11)13(17)15-8-2-1-3-12(16)9-15/h4-7H,1-3,8-9,14H2
InChIKeyFFTKDGWDLFHMKX-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.46
Rot. Bonds1

About 1-(4-aminobenzoyl)azepan-3-one

1-(4-aminobenzoyl)azepan-3-one (PubChem CID 91274921) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(4-aminobenzoyl)azepan-3-one.

Molecular Properties

Compound Name1-(4-aminobenzoyl)azepan-3-one
PubChem CID91274921
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-(4-aminobenzoyl)azepan-3-one
SMILESNc1ccc(C(=O)N2CCCCC(=O)C2)cc1
InChIInChI=1S/C13H16N2O2/c14-11-6-4-10(5-7-11)13(17)15-8-2-1-3-12(16)9-15/h4-7H,1-3,8-9,14H2
InChIKeyFFTKDGWDLFHMKX-UHFFFAOYSA-N
XLogP1.46
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539
1-(4-propylbenzoyl)piperidin-3-one
CID 115277047
1-(pyridazine-4-carbonyl)piperidin-3-one
CID 104670556
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
4-(4-aminobenzoyl)piperazin-2-one;hydrochloride
CID 119681651
1-(4-hydroxy-3-methylbenzoyl)piperidin-3-one
CID 107676237
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
1-(2-methylpyridine-4-carbonyl)piperidin-3-one
CID 106753061
1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one
CID 19608125
(4-aminophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283849
1-(4-aminobenzoyl)-1,4-diazepan-5-one
CID 63003560
4-(azacycloundecane-1-carbonyl)benzamide
CID 22253818

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobenzoyl)azepan-3-one?
The IUPAC name of 1-(4-aminobenzoyl)azepan-3-one (CID 91274921) is 1-(4-aminobenzoyl)azepan-3-one.
What is the SMILES notation for 1-(4-aminobenzoyl)azepan-3-one?
The canonical SMILES for 1-(4-aminobenzoyl)azepan-3-one is Nc1ccc(C(=O)N2CCCCC(=O)C2)cc1.
What is the InChIKey of 1-(4-aminobenzoyl)azepan-3-one?
The InChIKey is FFTKDGWDLFHMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c14-11-6-4-10(5-7-11)13(17)15-8-2-1-3-12(16)9-15/h4-7H,1-3,8-9,14H2.
What are the key properties of 1-(4-aminobenzoyl)azepan-3-one?
1-(4-aminobenzoyl)azepan-3-one has a molecular weight of 232.28 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobenzoyl)azepan-3-one is sourced from PubChem (CID 91274921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).