4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide

C13H17N3O2 — CID 65362067

IUPAC4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCCNCC2=O)cc1
InChIInChI=1S/C13H17N3O2/c14-13(18)11-4-2-10(3-5-11)9-16-7-1-6-15-8-12(16)17/h2-5,15H,1,6-9H2,(H2,14,18)
InChIKeyWCSPALLTDGLTQA-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.11
Rot. Bonds3

About 4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide

4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide (PubChem CID 65362067) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide
PubChem CID65362067
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCCNCC2=O)cc1
InChIInChI=1S/C13H17N3O2/c14-13(18)11-4-2-10(3-5-11)9-16-7-1-6-15-8-12(16)17/h2-5,15H,1,6-9H2,(H2,14,18)
InChIKeyWCSPALLTDGLTQA-UHFFFAOYSA-N
XLogP0.11
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide?
The IUPAC name of 4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide (CID 65362067) is 4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide.
What is the SMILES notation for 4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide?
The canonical SMILES for 4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide is NC(=O)c1ccc(CN2CCCNCC2=O)cc1.
What is the InChIKey of 4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide?
The InChIKey is WCSPALLTDGLTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-13(18)11-4-2-10(3-5-11)9-16-7-1-6-15-8-12(16)17/h2-5,15H,1,6-9H2,(H2,14,18).
What are the key properties of 4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide?
4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide has a molecular weight of 247.30 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide is sourced from PubChem (CID 65362067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).