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

C21H26BrNO4 — CID 2071400

IUPAC3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-butoxyphenyl)propanamide
SMILESCCCCOc1ccccc1NC(=O)CCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C21H26BrNO4/c1-4-5-12-27-18-9-7-6-8-17(18)23-21(24)11-10-15-13-19(25-2)20(26-3)14-16(15)22/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,23,24)
InChIKeyFCBTTXGDZLQTCT-UHFFFAOYSA-N
MW436.35 g/mol
LogP5.22
Rot. Bonds10

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

3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-butoxyphenyl)propanamide (PubChem CID 2071400) has the molecular formula C21H26BrNO4 and a molecular weight of 436.35 g/mol. Its IUPAC name is 3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-butoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-butoxyphenyl)propanamide
PubChem CID2071400
Molecular FormulaC21H26BrNO4
Molecular Weight436.35 g/mol
Exact Mass435.10
IUPAC Name3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-butoxyphenyl)propanamide
SMILESCCCCOc1ccccc1NC(=O)CCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C21H26BrNO4/c1-4-5-12-27-18-9-7-6-8-17(18)23-21(24)11-10-15-13-19(25-2)20(26-3)14-16(15)22/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,23,24)
InChIKeyFCBTTXGDZLQTCT-UHFFFAOYSA-N
XLogP5.22
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-ethylphenyl)propanamide
CID 1406221
3-(2-bromo-4,5-dimethoxyphenyl)-N-naphthalen-1-ylpropanamide
CID 1406311
3-(2-bromo-4,5-dimethoxyphenyl)-N-(2,4-dimethoxyphenyl)propanamide
CID 1406234
3-(2-aminophenyl)-N-(2-butoxyphenyl)propanamide;hydrochloride
CID 120608637
N-(2-butoxyphenyl)-3-(4-methoxyphenyl)propanamide
CID 19221044
N,N'-bis(2-butoxyphenyl)hexanediamide
CID 17087317
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide
CID 2071397
N-(2-butoxyphenyl)tetradecanamide
CID 54789601
3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide
CID 2071413
N-(2-butoxyphenyl)propanamide
CID 15943029
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methoxyphenyl)propanamide
CID 1406231
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-(2-ethoxyphenoxy)butanamide
CID 24506331

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-butoxyphenyl)propanamide?
The IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-butoxyphenyl)propanamide (CID 2071400) is 3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-butoxyphenyl)propanamide.
What is the SMILES notation for 3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-butoxyphenyl)propanamide?
The canonical SMILES for 3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-butoxyphenyl)propanamide is CCCCOc1ccccc1NC(=O)CCc1cc(OC)c(OC)cc1Br.
What is the InChIKey of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-butoxyphenyl)propanamide?
The InChIKey is FCBTTXGDZLQTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO4/c1-4-5-12-27-18-9-7-6-8-17(18)23-21(24)11-10-15-13-19(25-2)20(26-3)14-16(15)22/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,23,24).
What are the key properties of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-butoxyphenyl)propanamide?
3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-butoxyphenyl)propanamide has a molecular weight of 436.35 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-butoxyphenyl)propanamide is sourced from PubChem (CID 2071400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).