3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide

C24H32BrNO3 — CID 17351718

IUPAC3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide
SMILESCCCCCCCOc1ccc(NC(=O)c2ccc(OCC(C)C)c(Br)c2)cc1
InChIInChI=1S/C24H32BrNO3/c1-4-5-6-7-8-15-28-21-12-10-20(11-13-21)26-24(27)19-9-14-23(22(25)16-19)29-17-18(2)3/h9-14,16,18H,4-8,15,17H2,1-3H3,(H,26,27)
InChIKeyUAOCBYXHMURPLW-UHFFFAOYSA-N
MW462.43 g/mol
LogP7.09
Rot. Bonds12

About 3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide

3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide (PubChem CID 17351718) has the molecular formula C24H32BrNO3 and a molecular weight of 462.43 g/mol. Its IUPAC name is 3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide
PubChem CID17351718
Molecular FormulaC24H32BrNO3
Molecular Weight462.43 g/mol
Exact Mass461.16
IUPAC Name3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide
SMILESCCCCCCCOc1ccc(NC(=O)c2ccc(OCC(C)C)c(Br)c2)cc1
InChIInChI=1S/C24H32BrNO3/c1-4-5-6-7-8-15-28-21-12-10-20(11-13-21)26-24(27)19-9-14-23(22(25)16-19)29-17-18(2)3/h9-14,16,18H,4-8,15,17H2,1-3H3,(H,26,27)
InChIKeyUAOCBYXHMURPLW-UHFFFAOYSA-N
XLogP7.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571
3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352339
N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide
CID 4951578
3-bromo-4-(2-methoxyethoxy)-N-[4-(2-methylpropoxy)phenyl]benzamide
CID 17356436
3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097707
3-bromo-4-(3-methylbutoxy)-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 17339461
methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate
CID 4959481
3-bromo-4-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642675
3-bromo-N-[4-(2-cyclohexylethoxy)phenyl]-4-(2-methylpropoxy)benzamide
CID 17137779
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-4-ethoxy-N-(4-propoxyphenyl)benzamide
CID 17073835

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide?
The IUPAC name of 3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide (CID 17351718) is 3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for 3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide?
The canonical SMILES for 3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide is CCCCCCCOc1ccc(NC(=O)c2ccc(OCC(C)C)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide?
The InChIKey is UAOCBYXHMURPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrNO3/c1-4-5-6-7-8-15-28-21-12-10-20(11-13-21)26-24(27)19-9-14-23(22(25)16-19)29-17-18(2)3/h9-14,16,18H,4-8,15,17H2,1-3H3,(H,26,27).
What are the key properties of 3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide?
3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide has a molecular weight of 462.43 g/mol, XLogP of 7.09, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17351718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).