3-(5-bromo-2-hydroxyphenyl)-N-hexyl-3-phenylpropanamide

C21H26BrNO2 — CID 4694140

IUPAC3-(5-bromo-2-hydroxyphenyl)-N-hexyl-3-phenylpropanamide
SMILESCCCCCCNC(=O)CC(c1ccccc1)c1cc(Br)ccc1O
InChIInChI=1S/C21H26BrNO2/c1-2-3-4-8-13-23-21(25)15-18(16-9-6-5-7-10-16)19-14-17(22)11-12-20(19)24/h5-7,9-12,14,18,24H,2-4,8,13,15H2,1H3,(H,23,25)
InChIKeyUCICKXNYLDPHKR-UHFFFAOYSA-N
MW404.35 g/mol
LogP5.37
Rot. Bonds9

About 3-(5-bromo-2-hydroxyphenyl)-N-hexyl-3-phenylpropanamide

3-(5-bromo-2-hydroxyphenyl)-N-hexyl-3-phenylpropanamide (PubChem CID 4694140) has the molecular formula C21H26BrNO2 and a molecular weight of 404.35 g/mol. Its IUPAC name is 3-(5-bromo-2-hydroxyphenyl)-N-hexyl-3-phenylpropanamide.

Molecular Properties

Compound Name3-(5-bromo-2-hydroxyphenyl)-N-hexyl-3-phenylpropanamide
PubChem CID4694140
Molecular FormulaC21H26BrNO2
Molecular Weight404.35 g/mol
Exact Mass403.11
IUPAC Name3-(5-bromo-2-hydroxyphenyl)-N-hexyl-3-phenylpropanamide
SMILESCCCCCCNC(=O)CC(c1ccccc1)c1cc(Br)ccc1O
InChIInChI=1S/C21H26BrNO2/c1-2-3-4-8-13-23-21(25)15-18(16-9-6-5-7-10-16)19-14-17(22)11-12-20(19)24/h5-7,9-12,14,18,24H,2-4,8,13,15H2,1H3,(H,23,25)
InChIKeyUCICKXNYLDPHKR-UHFFFAOYSA-N
XLogP5.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.35
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-N-hexyl-3-phenylpropanamide?
The IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-N-hexyl-3-phenylpropanamide (CID 4694140) is 3-(5-bromo-2-hydroxyphenyl)-N-hexyl-3-phenylpropanamide.
What is the SMILES notation for 3-(5-bromo-2-hydroxyphenyl)-N-hexyl-3-phenylpropanamide?
The canonical SMILES for 3-(5-bromo-2-hydroxyphenyl)-N-hexyl-3-phenylpropanamide is CCCCCCNC(=O)CC(c1ccccc1)c1cc(Br)ccc1O.
What is the InChIKey of 3-(5-bromo-2-hydroxyphenyl)-N-hexyl-3-phenylpropanamide?
The InChIKey is UCICKXNYLDPHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO2/c1-2-3-4-8-13-23-21(25)15-18(16-9-6-5-7-10-16)19-14-17(22)11-12-20(19)24/h5-7,9-12,14,18,24H,2-4,8,13,15H2,1H3,(H,23,25).
What are the key properties of 3-(5-bromo-2-hydroxyphenyl)-N-hexyl-3-phenylpropanamide?
3-(5-bromo-2-hydroxyphenyl)-N-hexyl-3-phenylpropanamide has a molecular weight of 404.35 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-hydroxyphenyl)-N-hexyl-3-phenylpropanamide is sourced from PubChem (CID 4694140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).