N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide

C30H44N2O5 — CID 19348430

IUPACN-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CNC(C)=O)ccc1C(C)(C)C)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C30H44N2O5/c1-9-10-11-12-22(29-26(36-7)17-23(35-6)18-27(29)37-8)16-28(34)32-25-15-21(19-31-20(2)33)13-14-24(25)30(3,4)5/h13-15,17-18,22H,9-12,16,19H2,1-8H3,(H,31,33)(H,32,34)
InChIKeyZEQJRJMXMFSNEJ-UHFFFAOYSA-N
MW512.69 g/mol
LogP6.34
Rot. Bonds13

About N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide

N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide (PubChem CID 19348430) has the molecular formula C30H44N2O5 and a molecular weight of 512.69 g/mol. Its IUPAC name is N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide.

Molecular Properties

Compound NameN-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide
PubChem CID19348430
Molecular FormulaC30H44N2O5
Molecular Weight512.69 g/mol
Exact Mass512.33
IUPAC NameN-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CNC(C)=O)ccc1C(C)(C)C)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C30H44N2O5/c1-9-10-11-12-22(29-26(36-7)17-23(35-6)18-27(29)37-8)16-28(34)32-25-15-21(19-31-20(2)33)13-14-24(25)30(3,4)5/h13-15,17-18,22H,9-12,16,19H2,1-8H3,(H,31,33)(H,32,34)
InChIKeyZEQJRJMXMFSNEJ-UHFFFAOYSA-N
XLogP6.34
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 56.34
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-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2,4,6-trimethoxyphenyl)octanamide
CID 19348761
N-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 19348650
N-[5-(aminomethyl)-2-tert-butylphenyl]-3-(2,4-dimethoxyphenyl)octanamide
CID 19348478
N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide
CID 19348775
N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide
CID 19348524
N-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 70284190
N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide
CID 19348484
N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
CID 139684178
ethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate
CID 139706236
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)nonanoylamino]-N-(2-methoxyethyl)benzamide
CID 70288003
4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide
CID 19348741
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)heptanoylamino]benzamide
CID 19348764

Frequently Asked Questions

What is the IUPAC name of N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide?
The IUPAC name of N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide (CID 19348430) is N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide.
What is the SMILES notation for N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide?
The canonical SMILES for N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide is CCCCCC(CC(=O)Nc1cc(CNC(C)=O)ccc1C(C)(C)C)c1c(OC)cc(OC)cc1OC.
What is the InChIKey of N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide?
The InChIKey is ZEQJRJMXMFSNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O5/c1-9-10-11-12-22(29-26(36-7)17-23(35-6)18-27(29)37-8)16-28(34)32-25-15-21(19-31-20(2)33)13-14-24(25)30(3,4)5/h13-15,17-18,22H,9-12,16,19H2,1-8H3,(H,31,33)(H,32,34).
What are the key properties of N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide?
N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide has a molecular weight of 512.69 g/mol, XLogP of 6.34, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide is sourced from PubChem (CID 19348430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).