1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one

C14H19N3O2 — CID 102705540

IUPAC1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one
SMILESCc1cc(C)c(C(=O)N2CCNC(=O)CC2)cc1N
InChIInChI=1S/C14H19N3O2/c1-9-7-10(2)12(15)8-11(9)14(19)17-5-3-13(18)16-4-6-17/h7-8H,3-6,15H2,1-2H3,(H,16,18)
InChIKeyWSOWHOFNZZDWAJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.85
Rot. Bonds1

About 1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one

1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one (PubChem CID 102705540) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one
PubChem CID102705540
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one
SMILESCc1cc(C)c(C(=O)N2CCNC(=O)CC2)cc1N
InChIInChI=1S/C14H19N3O2/c1-9-7-10(2)12(15)8-11(9)14(19)17-5-3-13(18)16-4-6-17/h7-8H,3-6,15H2,1-2H3,(H,16,18)
InChIKeyWSOWHOFNZZDWAJ-UHFFFAOYSA-N
XLogP0.85
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.85
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-amino-4-methylbenzoyl)-1,4-diazepan-5-one
CID 63003194
1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one
CID 63004090
1-(4-aminobenzoyl)-1,4-diazepan-5-one
CID 63003560
1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 55025671
(5-amino-2,4-dimethylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 102704825
1-(5-amino-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 63003991
4-(2-amino-5-methylbenzoyl)piperazin-2-one
CID 62510710
1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one
CID 78988550
1-(4-amino-1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 63004263
1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one
CID 55027869
1-[6-methyl-4-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 81241104
1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one
CID 118870555

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one (CID 102705540) is 1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one is Cc1cc(C)c(C(=O)N2CCNC(=O)CC2)cc1N.
What is the InChIKey of 1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one?
The InChIKey is WSOWHOFNZZDWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-9-7-10(2)12(15)8-11(9)14(19)17-5-3-13(18)16-4-6-17/h7-8H,3-6,15H2,1-2H3,(H,16,18).
What are the key properties of 1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one?
1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one has a molecular weight of 261.32 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 102705540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).