3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide

C14H17BrN2O3 — CID 108539699

IUPAC3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide
SMILESCC(=O)CCC(=O)NCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H17BrN2O3/c1-10(18)5-6-13(19)16-7-8-17-14(20)11-3-2-4-12(15)9-11/h2-4,9H,5-8H2,1H3,(H,16,19)(H,17,20)
InChIKeyQKGKECUJEVQNTJ-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.66
Rot. Bonds7

About 3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide

3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide (PubChem CID 108539699) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide
PubChem CID108539699
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide
SMILESCC(=O)CCC(=O)NCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H17BrN2O3/c1-10(18)5-6-13(19)16-7-8-17-14(20)11-3-2-4-12(15)9-11/h2-4,9H,5-8H2,1H3,(H,16,19)(H,17,20)
InChIKeyQKGKECUJEVQNTJ-UHFFFAOYSA-N
XLogP1.66
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-(3-acetylphenoxy)butanoylamino]ethyl]-3-bromobenzamide
CID 60615622
N-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide
CID 119312115
3-bromo-N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]benzamide
CID 108539697
3-bromo-N-[2-(3-pyridin-2-ylpropanoylamino)ethyl]benzamide
CID 60615561
3-bromo-N-[3-(diethylamino)-3-oxopropyl]benzamide
CID 47267566
3-bromo-N-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]benzamide;hydrochloride
CID 119505849
3-bromo-N-dodecylbenzamide
CID 603918
N-[2-[(3-bromobenzoyl)amino]ethyl]-2-methylbenzamide
CID 108539696
3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide
CID 108537613
3-bromo-N-[2-(propylsulfonylamino)ethyl]benzamide
CID 51104006
3-bromo-N-[2-[[2-methyl-3-(methylamino)propanoyl]amino]ethyl]benzamide
CID 119765648
N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 108542186

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide (CID 108539699) is 3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide is CC(=O)CCC(=O)NCCNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide?
The InChIKey is QKGKECUJEVQNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-10(18)5-6-13(19)16-7-8-17-14(20)11-3-2-4-12(15)9-11/h2-4,9H,5-8H2,1H3,(H,16,19)(H,17,20).
What are the key properties of 3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide?
3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide has a molecular weight of 341.21 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide is sourced from PubChem (CID 108539699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).