4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide

C27H38N2O3 — CID 139799216

IUPAC4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide
SMILESCCCCCC(CC(=O)Nc1cc(C(N)=O)ccc1C(C)(C)C)c1cccc(C)c1OC
InChIInChI=1S/C27H38N2O3/c1-7-8-9-12-19(21-13-10-11-18(2)25(21)32-6)17-24(30)29-23-16-20(26(28)31)14-15-22(23)27(3,4)5/h10-11,13-16,19H,7-9,12,17H2,1-6H3,(H2,28,31)(H,29,30)
InChIKeyKURXUMHNKKVLAA-UHFFFAOYSA-N
MW438.61 g/mol
LogP6.09
Rot. Bonds10

About 4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide

4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide (PubChem CID 139799216) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide.

Molecular Properties

Compound Name4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide
PubChem CID139799216
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide
SMILESCCCCCC(CC(=O)Nc1cc(C(N)=O)ccc1C(C)(C)C)c1cccc(C)c1OC
InChIInChI=1S/C27H38N2O3/c1-7-8-9-12-19(21-13-10-11-18(2)25(21)32-6)17-24(30)29-23-16-20(26(28)31)14-15-22(23)27(3,4)5/h10-11,13-16,19H,7-9,12,17H2,1-6H3,(H2,28,31)(H,29,30)
InChIKeyKURXUMHNKKVLAA-UHFFFAOYSA-N
XLogP6.09
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide?
The IUPAC name of 4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide (CID 139799216) is 4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide.
What is the SMILES notation for 4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide?
The canonical SMILES for 4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide is CCCCCC(CC(=O)Nc1cc(C(N)=O)ccc1C(C)(C)C)c1cccc(C)c1OC.
What is the InChIKey of 4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide?
The InChIKey is KURXUMHNKKVLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-7-8-9-12-19(21-13-10-11-18(2)25(21)32-6)17-24(30)29-23-16-20(26(28)31)14-15-22(23)27(3,4)5/h10-11,13-16,19H,7-9,12,17H2,1-6H3,(H2,28,31)(H,29,30).
What are the key properties of 4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide?
4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide has a molecular weight of 438.61 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide is sourced from PubChem (CID 139799216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).