N-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide

C17H16BrNO3 — CID 110371214

IUPACN-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide
SMILESO=C(NCCCc1ccc2c(c1)OCO2)c1ccccc1Br
InChIInChI=1S/C17H16BrNO3/c18-14-6-2-1-5-13(14)17(20)19-9-3-4-12-7-8-15-16(10-12)22-11-21-15/h1-2,5-8,10H,3-4,9,11H2,(H,19,20)
InChIKeyBHUJWYSQJGLCTK-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.54
Rot. Bonds5

About N-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide

N-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide (PubChem CID 110371214) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide
PubChem CID110371214
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide
SMILESO=C(NCCCc1ccc2c(c1)OCO2)c1ccccc1Br
InChIInChI=1S/C17H16BrNO3/c18-14-6-2-1-5-13(14)17(20)19-9-3-4-12-7-8-15-16(10-12)22-11-21-15/h1-2,5-8,10H,3-4,9,11H2,(H,19,20)
InChIKeyBHUJWYSQJGLCTK-UHFFFAOYSA-N
XLogP3.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzoylbenzamide
CID 17491004
2-bromo-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide
CID 16889860
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide
CID 18117976
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide
CID 110371217
(2R)-2-amino-N-[3-(1,3-benzodioxol-5-yl)propyl]propanamide
CID 14620802
N-[3-(1,3-benzodioxol-5-yl)propyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 110661221
N-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide
CID 55792486
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2-phenylethyl)benzamide
CID 16574742
2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol
CID 171619202
N-[2-(1,3-benzodioxol-5-yl)ethyl]naphthalene-2-carboxamide
CID 18117805

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide (CID 110371214) is N-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide is O=C(NCCCc1ccc2c(c1)OCO2)c1ccccc1Br.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide?
The InChIKey is BHUJWYSQJGLCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c18-14-6-2-1-5-13(14)17(20)19-9-3-4-12-7-8-15-16(10-12)22-11-21-15/h1-2,5-8,10H,3-4,9,11H2,(H,19,20).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide?
N-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide has a molecular weight of 362.22 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide is sourced from PubChem (CID 110371214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).