4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide

C32H41N3O4 — CID 19348741

IUPAC4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide
SMILESCCCCCC(CC(=O)Nc1cc(C(=O)Nc2ccncc2)ccc1C(C)(C)C)c1c(OC)cccc1OC
InChIInChI=1S/C32H41N3O4/c1-7-8-9-11-22(30-27(38-5)12-10-13-28(30)39-6)21-29(36)35-26-20-23(14-15-25(26)32(2,3)4)31(37)34-24-16-18-33-19-17-24/h10,12-20,22H,7-9,11,21H2,1-6H3,(H,35,36)(H,33,34,37)
InChIKeyWADCNHGEBVXXMI-UHFFFAOYSA-N
MW531.70 g/mol
LogP7.34
Rot. Bonds12

About 4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide

4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide (PubChem CID 19348741) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is 4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide
PubChem CID19348741
Molecular FormulaC32H41N3O4
Molecular Weight531.70 g/mol
Exact Mass531.31
IUPAC Name4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide
SMILESCCCCCC(CC(=O)Nc1cc(C(=O)Nc2ccncc2)ccc1C(C)(C)C)c1c(OC)cccc1OC
InChIInChI=1S/C32H41N3O4/c1-7-8-9-11-22(30-27(38-5)12-10-13-28(30)39-6)21-29(36)35-26-20-23(14-15-25(26)32(2,3)4)31(37)34-24-16-18-33-19-17-24/h10,12-20,22H,7-9,11,21H2,1-6H3,(H,35,36)(H,33,34,37)
InChIKeyWADCNHGEBVXXMI-UHFFFAOYSA-N
XLogP7.34
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide
CID 19348775
N-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 19348650
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
methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate
CID 139784333
N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide
CID 19348430
4-tert-butyl-3-[3-(2-methoxy-4-methylthiophen-3-yl)octanoylamino]benzoic acid
CID 70284589
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)nonanoylamino]-N-(2-methoxyethyl)benzamide
CID 70288003
4-tert-butyl-3-[3-(5-chloro-2,4-dimethoxyphenyl)octanoylamino]benzamide
CID 19348673
4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide
CID 139799216
3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide
CID 19348476
N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide
CID 139684191

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide (CID 19348741) is 4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide is CCCCCC(CC(=O)Nc1cc(C(=O)Nc2ccncc2)ccc1C(C)(C)C)c1c(OC)cccc1OC.
What is the InChIKey of 4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide?
The InChIKey is WADCNHGEBVXXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-7-8-9-11-22(30-27(38-5)12-10-13-28(30)39-6)21-29(36)35-26-20-23(14-15-25(26)32(2,3)4)31(37)34-24-16-18-33-19-17-24/h10,12-20,22H,7-9,11,21H2,1-6H3,(H,35,36)(H,33,34,37).
What are the key properties of 4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide?
4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide has a molecular weight of 531.70 g/mol, XLogP of 7.34, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 19348741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).