2-bromo-N-[2-(butanoylamino)ethyl]benzamide

C13H17BrN2O2 — CID 108571199

IUPAC2-bromo-N-[2-(butanoylamino)ethyl]benzamide
SMILESCCCC(=O)NCCNC(=O)c1ccccc1Br
InChIInChI=1S/C13H17BrN2O2/c1-2-5-12(17)15-8-9-16-13(18)10-6-3-4-7-11(10)14/h3-4,6-7H,2,5,8-9H2,1H3,(H,15,17)(H,16,18)
InChIKeyRCZHRGVZEMDUJV-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.10
Rot. Bonds6

About 2-bromo-N-[2-(butanoylamino)ethyl]benzamide

2-bromo-N-[2-(butanoylamino)ethyl]benzamide (PubChem CID 108571199) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-bromo-N-[2-(butanoylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(butanoylamino)ethyl]benzamide
PubChem CID108571199
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name2-bromo-N-[2-(butanoylamino)ethyl]benzamide
SMILESCCCC(=O)NCCNC(=O)c1ccccc1Br
InChIInChI=1S/C13H17BrN2O2/c1-2-5-12(17)15-8-9-16-13(18)10-6-3-4-7-11(10)14/h3-4,6-7H,2,5,8-9H2,1H3,(H,15,17)(H,16,18)
InChIKeyRCZHRGVZEMDUJV-UHFFFAOYSA-N
XLogP2.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[2-[(2-chloroacetyl)amino]ethyl]benzamide
CID 108571223
2-bromo-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
CID 108539128
2-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 18162727
2-bromo-N-[2-(3,3-dimethylbutanoylamino)ethyl]benzamide
CID 108571210
tert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate
CID 108537195
2-bromo-N-(2-chloroethyl)benzamide
CID 12793324
2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide
CID 108539137
2-bromo-N-(2-methylsulfanylethyl)benzamide
CID 51889373
2-bromo-N-[2-oxo-2-[(2E)-2-pentan-2-ylidenehydrazinyl]ethyl]benzamide
CID 171980714
N-[3-oxo-3-(propylamino)propyl]-2-(propylamino)benzamide
CID 62178281
2-amino-N-[3-oxo-3-(propylamino)propyl]benzamide;hydrochloride
CID 119944917
2-bromo-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 18106416

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(butanoylamino)ethyl]benzamide?
The IUPAC name of 2-bromo-N-[2-(butanoylamino)ethyl]benzamide (CID 108571199) is 2-bromo-N-[2-(butanoylamino)ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-(butanoylamino)ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-(butanoylamino)ethyl]benzamide is CCCC(=O)NCCNC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-(butanoylamino)ethyl]benzamide?
The InChIKey is RCZHRGVZEMDUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-2-5-12(17)15-8-9-16-13(18)10-6-3-4-7-11(10)14/h3-4,6-7H,2,5,8-9H2,1H3,(H,15,17)(H,16,18).
What are the key properties of 2-bromo-N-[2-(butanoylamino)ethyl]benzamide?
2-bromo-N-[2-(butanoylamino)ethyl]benzamide has a molecular weight of 313.19 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(butanoylamino)ethyl]benzamide is sourced from PubChem (CID 108571199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).