N-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide

C33H43N3O4 — CID 19348650

IUPACN-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide
SMILESCCCCCC(CC(=O)Nc1cc(CNC(=O)c2cccnc2)ccc1C(C)(C)C)c1c(OC)cccc1OC
InChIInChI=1S/C33H43N3O4/c1-7-8-9-12-24(31-28(39-5)14-10-15-29(31)40-6)20-30(37)36-27-19-23(16-17-26(27)33(2,3)4)21-35-32(38)25-13-11-18-34-22-25/h10-11,13-19,22,24H,7-9,12,20-21H2,1-6H3,(H,35,38)(H,36,37)
InChIKeyQWPPTSDYCAHPIZ-UHFFFAOYSA-N
MW545.72 g/mol
LogP7.02
Rot. Bonds13

About N-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide

N-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 19348650) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is N-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide
PubChem CID19348650
Molecular FormulaC33H43N3O4
Molecular Weight545.72 g/mol
Exact Mass545.33
IUPAC NameN-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide
SMILESCCCCCC(CC(=O)Nc1cc(CNC(=O)c2cccnc2)ccc1C(C)(C)C)c1c(OC)cccc1OC
InChIInChI=1S/C33H43N3O4/c1-7-8-9-12-24(31-28(39-5)14-10-15-29(31)40-6)20-30(37)36-27-19-23(16-17-26(27)33(2,3)4)21-35-32(38)25-13-11-18-34-22-25/h10-11,13-19,22,24H,7-9,12,20-21H2,1-6H3,(H,35,38)(H,36,37)
InChIKeyQWPPTSDYCAHPIZ-UHFFFAOYSA-N
XLogP7.02
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 70284190
N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide
CID 19348430
N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide
CID 19348775
4-tert-butyl-3-(3-pyridin-3-yloctanoylamino)benzoic acid
CID 86237840
N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide
CID 139684191
N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide
CID 19348524
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)nonanoylamino]-N-(2-methoxyethyl)benzamide
CID 70288003
N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide
CID 139706379
4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide
CID 139799216
N-[[4-(pentanoylamino)phenyl]methyl]pyridine-3-carboxamide
CID 108925618
N-[(4-tert-butylphenyl)methyl]pyridine-3-carboxamide;hydrochloride
CID 110779584
N-[(3,4-diethoxyphenyl)methyl]pyridine-3-carboxamide
CID 100629145

Frequently Asked Questions

What is the IUPAC name of N-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide (CID 19348650) is N-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide is CCCCCC(CC(=O)Nc1cc(CNC(=O)c2cccnc2)ccc1C(C)(C)C)c1c(OC)cccc1OC.
What is the InChIKey of N-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is QWPPTSDYCAHPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4/c1-7-8-9-12-24(31-28(39-5)14-10-15-29(31)40-6)20-30(37)36-27-19-23(16-17-26(27)33(2,3)4)21-35-32(38)25-13-11-18-34-22-25/h10-11,13-19,22,24H,7-9,12,20-21H2,1-6H3,(H,35,38)(H,36,37).
What are the key properties of N-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide?
N-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 545.72 g/mol, XLogP of 7.02, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 19348650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).