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

C20H24BrNO3 — CID 4730559

IUPAC5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide
SMILESCOc1ccc(CCNC(=O)c2cc(Br)c(C)c(C)c2C)cc1OC
InChIInChI=1S/C20H24BrNO3/c1-12-13(2)16(11-17(21)14(12)3)20(23)22-9-8-15-6-7-18(24-4)19(10-15)25-5/h6-7,10-11H,8-9H2,1-5H3,(H,22,23)
InChIKeyQDRVDYSJTSZASH-UHFFFAOYSA-N
MW406.32 g/mol
LogP4.36
Rot. Bonds6

About 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide

5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide (PubChem CID 4730559) has the molecular formula C20H24BrNO3 and a molecular weight of 406.32 g/mol. Its IUPAC name is 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide.

Molecular Properties

Compound Name5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide
PubChem CID4730559
Molecular FormulaC20H24BrNO3
Molecular Weight406.32 g/mol
Exact Mass405.09
IUPAC Name5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide
SMILESCOc1ccc(CCNC(=O)c2cc(Br)c(C)c(C)c2C)cc1OC
InChIInChI=1S/C20H24BrNO3/c1-12-13(2)16(11-17(21)14(12)3)20(23)22-9-8-15-6-7-18(24-4)19(10-15)25-5/h6-7,10-11H,8-9H2,1-5H3,(H,22,23)
InChIKeyQDRVDYSJTSZASH-UHFFFAOYSA-N
XLogP4.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,5-trimethylpyrrole-3-carboxamide
CID 110691269
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
1-(3-bromo-4-methylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108989692
2-bromo-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzamide
CID 17480805
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
CID 92648353
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxybenzamide
CID 110763510
2-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 110451906
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide
CID 108539137

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide?
The IUPAC name of 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide (CID 4730559) is 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide.
What is the SMILES notation for 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide?
The canonical SMILES for 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide is COc1ccc(CCNC(=O)c2cc(Br)c(C)c(C)c2C)cc1OC.
What is the InChIKey of 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide?
The InChIKey is QDRVDYSJTSZASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO3/c1-12-13(2)16(11-17(21)14(12)3)20(23)22-9-8-15-6-7-18(24-4)19(10-15)25-5/h6-7,10-11H,8-9H2,1-5H3,(H,22,23).
What are the key properties of 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide?
5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide has a molecular weight of 406.32 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide is sourced from PubChem (CID 4730559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).