5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide

C12H16N4O2 — CID 65363963

IUPAC5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide
SMILESNC(=O)c1cc(N)ccc1N1CCCNC(=O)C1
InChIInChI=1S/C12H16N4O2/c13-8-2-3-10(9(6-8)12(14)18)16-5-1-4-15-11(17)7-16/h2-3,6H,1,4-5,7,13H2,(H2,14,18)(H,15,17)
InChIKeyDKWIIPUVBYQXCG-UHFFFAOYSA-N
MW248.29 g/mol
LogP-0.31
Rot. Bonds2

About 5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide

5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide (PubChem CID 65363963) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide.

Molecular Properties

Compound Name5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide
PubChem CID65363963
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide
SMILESNC(=O)c1cc(N)ccc1N1CCCNC(=O)C1
InChIInChI=1S/C12H16N4O2/c13-8-2-3-10(9(6-8)12(14)18)16-5-1-4-15-11(17)7-16/h2-3,6H,1,4-5,7,13H2,(H2,14,18)(H,15,17)
InChIKeyDKWIIPUVBYQXCG-UHFFFAOYSA-N
XLogP-0.31
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 65364013
2-amino-5-(3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxamide
CID 114195190
3-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide
CID 112579159
4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one
CID 82966585
4-(4-amino-2-fluorophenyl)piperazin-2-one
CID 28972585
3-amino-4-(3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 65361348
4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one
CID 65361012
5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzamide
CID 103357701
2-(3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79875826
4-(6-amino-1H-indole-3-carbonyl)-1,4-diazepan-2-one
CID 65360926
2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 113295932
2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide
CID 114895122

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide?
The IUPAC name of 5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide (CID 65363963) is 5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide.
What is the SMILES notation for 5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide?
The canonical SMILES for 5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide is NC(=O)c1cc(N)ccc1N1CCCNC(=O)C1.
What is the InChIKey of 5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide?
The InChIKey is DKWIIPUVBYQXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c13-8-2-3-10(9(6-8)12(14)18)16-5-1-4-15-11(17)7-16/h2-3,6H,1,4-5,7,13H2,(H2,14,18)(H,15,17).
What are the key properties of 5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide?
5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide has a molecular weight of 248.29 g/mol, XLogP of -0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide is sourced from PubChem (CID 65363963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).