N-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide

C34H45N3O5 — CID 70284190

IUPACN-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide
SMILESCCCCCC(CC(=O)Nc1cc(CNC(=O)c2cccnc2)ccc1C(C)(C)C)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C34H45N3O5/c1-8-9-10-12-24(26-19-30(41-6)31(42-7)20-29(26)40-5)18-32(38)37-28-17-23(14-15-27(28)34(2,3)4)21-36-33(39)25-13-11-16-35-22-25/h11,13-17,19-20,22,24H,8-10,12,18,21H2,1-7H3,(H,36,39)(H,37,38)
InChIKeyIKTBGYFCJHWIMV-UHFFFAOYSA-N
MW575.75 g/mol
LogP7.03
Rot. Bonds14

About N-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide

N-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 70284190) has the molecular formula C34H45N3O5 and a molecular weight of 575.75 g/mol. Its IUPAC name is N-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide
PubChem CID70284190
Molecular FormulaC34H45N3O5
Molecular Weight575.75 g/mol
Exact Mass575.34
IUPAC NameN-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide
SMILESCCCCCC(CC(=O)Nc1cc(CNC(=O)c2cccnc2)ccc1C(C)(C)C)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C34H45N3O5/c1-8-9-10-12-24(26-19-30(41-6)31(42-7)20-29(26)40-5)18-32(38)37-28-17-23(14-15-27(28)34(2,3)4)21-36-33(39)25-13-11-16-35-22-25/h11,13-17,19-20,22,24H,8-10,12,18,21H2,1-7H3,(H,36,39)(H,37,38)
InChIKeyIKTBGYFCJHWIMV-UHFFFAOYSA-N
XLogP7.03
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 19348650
N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide
CID 19348430
3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide
CID 19348476
4-tert-butyl-3-(3-pyridin-3-yloctanoylamino)benzoic acid
CID 86237840
5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide
CID 70284419
N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
CID 139684200
N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide
CID 139684191
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)nonanoylamino]-N-(2-methoxyethyl)benzamide
CID 70288003
N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide
CID 19348524
4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid
CID 19348654
N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide
CID 19348775
N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide
CID 139706379

Frequently Asked Questions

What is the IUPAC name of N-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide (CID 70284190) is N-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide is CCCCCC(CC(=O)Nc1cc(CNC(=O)c2cccnc2)ccc1C(C)(C)C)c1cc(OC)c(OC)cc1OC.
What is the InChIKey of N-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is IKTBGYFCJHWIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O5/c1-8-9-10-12-24(26-19-30(41-6)31(42-7)20-29(26)40-5)18-32(38)37-28-17-23(14-15-27(28)34(2,3)4)21-36-33(39)25-13-11-16-35-22-25/h11,13-17,19-20,22,24H,8-10,12,18,21H2,1-7H3,(H,36,39)(H,37,38).
What are the key properties of N-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide?
N-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 575.75 g/mol, XLogP of 7.03, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 70284190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).