3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide

C21H26BrNO3 — CID 2071397

IUPAC3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide
SMILESCCCCc1ccc(NC(=O)CCc2cc(OC)c(OC)cc2Br)cc1
InChIInChI=1S/C21H26BrNO3/c1-4-5-6-15-7-10-17(11-8-15)23-21(24)12-9-16-13-19(25-2)20(26-3)14-18(16)22/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3,(H,23,24)
InChIKeyQRSPDIIHDACNAG-UHFFFAOYSA-N
MW420.35 g/mol
LogP5.38
Rot. Bonds9

About 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide

3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide (PubChem CID 2071397) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide.

Molecular Properties

Compound Name3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide
PubChem CID2071397
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide
SMILESCCCCc1ccc(NC(=O)CCc2cc(OC)c(OC)cc2Br)cc1
InChIInChI=1S/C21H26BrNO3/c1-4-5-6-15-7-10-17(11-8-15)23-21(24)12-9-16-13-19(25-2)20(26-3)14-18(16)22/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3,(H,23,24)
InChIKeyQRSPDIIHDACNAG-UHFFFAOYSA-N
XLogP5.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methylphenyl)propanamide
CID 1406214
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methoxyphenyl)propanamide
CID 1406231
methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate
CID 1406242
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide
CID 19236734
3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide
CID 2071413
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 1406329
3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-butoxyphenyl)propanamide
CID 2071400
2-methylpropyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate
CID 1406247
3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-ethylphenyl)propanamide
CID 1406221
N-(4-butylphenyl)-2-(2-methoxyphenyl)acetamide
CID 3375192
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide
CID 1406314
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 19220649

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide?
The IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide (CID 2071397) is 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide.
What is the SMILES notation for 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide?
The canonical SMILES for 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide is CCCCc1ccc(NC(=O)CCc2cc(OC)c(OC)cc2Br)cc1.
What is the InChIKey of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide?
The InChIKey is QRSPDIIHDACNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO3/c1-4-5-6-15-7-10-17(11-8-15)23-21(24)12-9-16-13-19(25-2)20(26-3)14-18(16)22/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3,(H,23,24).
What are the key properties of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide?
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide has a molecular weight of 420.35 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide is sourced from PubChem (CID 2071397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).