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

C17H18BrNO3 — CID 1142014

IUPAC3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(CCNC(=O)c2cccc(Br)c2)cc1OC
InChIInChI=1S/C17H18BrNO3/c1-21-15-7-6-12(10-16(15)22-2)8-9-19-17(20)13-4-3-5-14(18)11-13/h3-7,10-11H,8-9H2,1-2H3,(H,19,20)
InChIKeyNXXAWCHKDATNHB-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.44
Rot. Bonds6

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

3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (PubChem CID 1142014) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
PubChem CID1142014
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(CCNC(=O)c2cccc(Br)c2)cc1OC
InChIInChI=1S/C17H18BrNO3/c1-21-15-7-6-12(10-16(15)22-2)8-9-19-17(20)13-4-3-5-14(18)11-13/h3-7,10-11H,8-9H2,1-2H3,(H,19,20)
InChIKeyNXXAWCHKDATNHB-UHFFFAOYSA-N
XLogP3.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-Dimethoxy-N-(phenylmethyl)benzeneacetamide
CID 2253267
N-(2-(3,4-Dimethoxyphenyl)ethyl)-2-(4-methoxyphenyl)acetamide
CID 4321627
N-(3,4-dimethoxyphenethyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 67318
N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 9116001
N-(1-Benzyl-piperidin-4-yl)-5-bromo-2,3-dimethoxy-benzamide
CID 15167710
N-(1,3-Benzodioxol-5-ylmethyl)-4-bromobenzamide
CID 603320
3,4-dimethoxy-N-(2-phenylethyl)benzamide
CID 819330
N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]benzamide
CID 822914
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylphenyl)acetamide
CID 894935
2-Chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 674895
4-methoxy-N-(3-phenylpropyl)benzamide
CID 1744311
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 871055

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (CID 1142014) is 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is COc1ccc(CCNC(=O)c2cccc(Br)c2)cc1OC.
What is the InChIKey of 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The InChIKey is NXXAWCHKDATNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-21-15-7-6-12(10-16(15)22-2)8-9-19-17(20)13-4-3-5-14(18)11-13/h3-7,10-11H,8-9H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide has a molecular weight of 364.24 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 1142014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).