1-(4-aminobenzoyl)-1,4-diazepan-5-one

C12H15N3O2 — CID 63003560

IUPAC1-(4-aminobenzoyl)-1,4-diazepan-5-one
SMILESNc1ccc(C(=O)N2CCNC(=O)CC2)cc1
InChIInChI=1S/C12H15N3O2/c13-10-3-1-9(2-4-10)12(17)15-7-5-11(16)14-6-8-15/h1-4H,5-8,13H2,(H,14,16)
InChIKeyDESZEFBBPYEJBX-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.23
Rot. Bonds1

About 1-(4-aminobenzoyl)-1,4-diazepan-5-one

1-(4-aminobenzoyl)-1,4-diazepan-5-one (PubChem CID 63003560) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-(4-aminobenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-aminobenzoyl)-1,4-diazepan-5-one
PubChem CID63003560
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1-(4-aminobenzoyl)-1,4-diazepan-5-one
SMILESNc1ccc(C(=O)N2CCNC(=O)CC2)cc1
InChIInChI=1S/C12H15N3O2/c13-10-3-1-9(2-4-10)12(17)15-7-5-11(16)14-6-8-15/h1-4H,5-8,13H2,(H,14,16)
InChIKeyDESZEFBBPYEJBX-UHFFFAOYSA-N
XLogP0.23
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminobenzoyl)piperazin-2-one;hydrochloride
CID 119681651
1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one
CID 63003194
1-[4-(trifluoromethylsulfonyl)benzoyl]-1,4-diazepan-5-one
CID 95164261
1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one
CID 63004090
1-(4-amino-1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 63004263
1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 55025671
1-(3-iodobenzoyl)-1,4-diazepan-5-one
CID 60707871
1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 62045064
1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one
CID 102705540
1-[6-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 62998473
(4-aminophenyl)-imidazolidin-1-ylmethanone;ethane
CID 153387560
(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(4-aminobenzoyl)-1,4-diazepan-5-one (CID 63003560) is 1-(4-aminobenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-aminobenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-aminobenzoyl)-1,4-diazepan-5-one is Nc1ccc(C(=O)N2CCNC(=O)CC2)cc1.
What is the InChIKey of 1-(4-aminobenzoyl)-1,4-diazepan-5-one?
The InChIKey is DESZEFBBPYEJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c13-10-3-1-9(2-4-10)12(17)15-7-5-11(16)14-6-8-15/h1-4H,5-8,13H2,(H,14,16).
What are the key properties of 1-(4-aminobenzoyl)-1,4-diazepan-5-one?
1-(4-aminobenzoyl)-1,4-diazepan-5-one has a molecular weight of 233.27 g/mol, XLogP of 0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 63003560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).