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

C12H16N4O2 — CID 112579159

IUPAC3-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide
SMILESNC(=O)c1cccc(N)c1N1CCCNC(=O)C1
InChIInChI=1S/C12H16N4O2/c13-9-4-1-3-8(12(14)18)11(9)16-6-2-5-15-10(17)7-16/h1,3-4H,2,5-7,13H2,(H2,14,18)(H,15,17)
InChIKeyBVNVNOVIIFRAHA-UHFFFAOYSA-N
MW248.29 g/mol
LogP-0.31
Rot. Bonds2

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

3-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide (PubChem CID 112579159) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide.

Molecular Properties

Compound Name3-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide
PubChem CID112579159
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide
SMILESNC(=O)c1cccc(N)c1N1CCCNC(=O)C1
InChIInChI=1S/C12H16N4O2/c13-9-4-1-3-8(12(14)18)11(9)16-6-2-5-15-10(17)7-16/h1,3-4H,2,5-7,13H2,(H2,14,18)(H,15,17)
InChIKeyBVNVNOVIIFRAHA-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': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide?
The IUPAC name of 3-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide (CID 112579159) is 3-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide.
What is the SMILES notation for 3-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide?
The canonical SMILES for 3-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide is NC(=O)c1cccc(N)c1N1CCCNC(=O)C1.
What is the InChIKey of 3-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide?
The InChIKey is BVNVNOVIIFRAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c13-9-4-1-3-8(12(14)18)11(9)16-6-2-5-15-10(17)7-16/h1,3-4H,2,5-7,13H2,(H2,14,18)(H,15,17).
What are the key properties of 3-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide?
3-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 3-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide is sourced from PubChem (CID 112579159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).