1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one

C13H17N3O2 — CID 63003194

IUPAC1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one
SMILESCc1ccc(C(=O)N2CCNC(=O)CC2)cc1N
InChIInChI=1S/C13H17N3O2/c1-9-2-3-10(8-11(9)14)13(18)16-6-4-12(17)15-5-7-16/h2-3,8H,4-7,14H2,1H3,(H,15,17)
InChIKeyIONUMAPZDQPPOC-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.54
Rot. Bonds1

About 1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one

1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one (PubChem CID 63003194) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one
PubChem CID63003194
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one
SMILESCc1ccc(C(=O)N2CCNC(=O)CC2)cc1N
InChIInChI=1S/C13H17N3O2/c1-9-2-3-10(8-11(9)14)13(18)16-6-4-12(17)15-5-7-16/h2-3,8H,4-7,14H2,1H3,(H,15,17)
InChIKeyIONUMAPZDQPPOC-UHFFFAOYSA-N
XLogP0.54
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.54
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

1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 55025671
1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one
CID 102705540
1-(4-aminobenzoyl)-1,4-diazepan-5-one
CID 63003560
1-[4-(ethylamino)-3-methylbenzoyl]-1,4-diazepan-5-one
CID 63211499
(3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 54976973
(3-amino-4-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 16789345
1-(3-iodobenzoyl)-1,4-diazepan-5-one
CID 60707871
N-[3-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]acetamide
CID 62044906
1-(3-amino-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 61158258
(3-amino-4-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489206
(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403478
(3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone
CID 55151996

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one (CID 63003194) is 1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one is Cc1ccc(C(=O)N2CCNC(=O)CC2)cc1N.
What is the InChIKey of 1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one?
The InChIKey is IONUMAPZDQPPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9-2-3-10(8-11(9)14)13(18)16-6-4-12(17)15-5-7-16/h2-3,8H,4-7,14H2,1H3,(H,15,17).
What are the key properties of 1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one?
1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one has a molecular weight of 247.30 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 63003194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).