4-tert-butyl-3-(3-pyridin-3-yloctanoylamino)benzoic acid

C24H32N2O3 — CID 86237840

IUPAC4-tert-butyl-3-(3-pyridin-3-yloctanoylamino)benzoic acid
SMILESCCCCCC(CC(=O)Nc1cc(C(=O)O)ccc1C(C)(C)C)c1cccnc1
InChIInChI=1S/C24H32N2O3/c1-5-6-7-9-17(19-10-8-13-25-16-19)15-22(27)26-21-14-18(23(28)29)11-12-20(21)24(2,3)4/h8,10-14,16-17H,5-7,9,15H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyUKKQSOAACZDCNY-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.77
Rot. Bonds9

About 4-tert-butyl-3-(3-pyridin-3-yloctanoylamino)benzoic acid

4-tert-butyl-3-(3-pyridin-3-yloctanoylamino)benzoic acid (PubChem CID 86237840) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 4-tert-butyl-3-(3-pyridin-3-yloctanoylamino)benzoic acid.

Molecular Properties

Compound Name4-tert-butyl-3-(3-pyridin-3-yloctanoylamino)benzoic acid
PubChem CID86237840
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name4-tert-butyl-3-(3-pyridin-3-yloctanoylamino)benzoic acid
SMILESCCCCCC(CC(=O)Nc1cc(C(=O)O)ccc1C(C)(C)C)c1cccnc1
InChIInChI=1S/C24H32N2O3/c1-5-6-7-9-17(19-10-8-13-25-16-19)15-22(27)26-21-14-18(23(28)29)11-12-20(21)24(2,3)4/h8,10-14,16-17H,5-7,9,15H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyUKKQSOAACZDCNY-UHFFFAOYSA-N
XLogP5.77
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-3-[3-(2-methoxy-4-methylthiophen-3-yl)octanoylamino]benzoic acid
CID 70284589
N-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 19348650
4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide
CID 19348741
N-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 70284190
4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide
CID 139799216
methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate
CID 139784333
3-decan-5-ylpyridine
CID 170375029
3-tridecan-7-ylpyridine
CID 129119745
4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide
CID 70284498
5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide
CID 70284419
4-tert-butyl-3-[3-(5-chloro-2,4-dimethoxyphenyl)octanoylamino]benzamide
CID 19348673
3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide
CID 19348476

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(3-pyridin-3-yloctanoylamino)benzoic acid?
The IUPAC name of 4-tert-butyl-3-(3-pyridin-3-yloctanoylamino)benzoic acid (CID 86237840) is 4-tert-butyl-3-(3-pyridin-3-yloctanoylamino)benzoic acid.
What is the SMILES notation for 4-tert-butyl-3-(3-pyridin-3-yloctanoylamino)benzoic acid?
The canonical SMILES for 4-tert-butyl-3-(3-pyridin-3-yloctanoylamino)benzoic acid is CCCCCC(CC(=O)Nc1cc(C(=O)O)ccc1C(C)(C)C)c1cccnc1.
What is the InChIKey of 4-tert-butyl-3-(3-pyridin-3-yloctanoylamino)benzoic acid?
The InChIKey is UKKQSOAACZDCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-5-6-7-9-17(19-10-8-13-25-16-19)15-22(27)26-21-14-18(23(28)29)11-12-20(21)24(2,3)4/h8,10-14,16-17H,5-7,9,15H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 4-tert-butyl-3-(3-pyridin-3-yloctanoylamino)benzoic acid?
4-tert-butyl-3-(3-pyridin-3-yloctanoylamino)benzoic acid has a molecular weight of 396.53 g/mol, XLogP of 5.77, 9 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-pyridin-3-yloctanoylamino)benzoic acid is sourced from PubChem (CID 86237840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).