N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide

C31H46N2O5 — CID 19348484

IUPACN-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CCC(=O)NC)ccc1C(C)(C)C)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C31H46N2O5/c1-9-10-11-12-22(23-19-27(37-7)28(38-8)20-26(23)36-6)18-30(35)33-25-17-21(14-16-29(34)32-5)13-15-24(25)31(2,3)4/h13,15,17,19-20,22H,9-12,14,16,18H2,1-8H3,(H,32,34)(H,33,35)
InChIKeyBODFEIVZEOLZRW-UHFFFAOYSA-N
MW526.72 g/mol
LogP6.38
Rot. Bonds14

About N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide

N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide (PubChem CID 19348484) has the molecular formula C31H46N2O5 and a molecular weight of 526.72 g/mol. Its IUPAC name is N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide.

Molecular Properties

Compound NameN-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide
PubChem CID19348484
Molecular FormulaC31H46N2O5
Molecular Weight526.72 g/mol
Exact Mass526.34
IUPAC NameN-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CCC(=O)NC)ccc1C(C)(C)C)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C31H46N2O5/c1-9-10-11-12-22(23-19-27(37-7)28(38-8)20-26(23)36-6)18-30(35)33-25-17-21(14-16-29(34)32-5)13-15-24(25)31(2,3)4/h13,15,17,19-20,22H,9-12,14,16,18H2,1-8H3,(H,32,34)(H,33,35)
InChIKeyBODFEIVZEOLZRW-UHFFFAOYSA-N
XLogP6.38
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 56.38
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-[5-(aminomethyl)-2-tert-butylphenyl]-3-(2,4-dimethoxyphenyl)octanamide
CID 19348478
N-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 70284190
N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
CID 139684178
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
4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide
CID 70284498
N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide
CID 19348524
ethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate
CID 139706236
4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid
CID 139706416
N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide
CID 19348430
N-[2-tert-butyl-5-(morpholin-4-ylmethyl)phenyl]-3-(2-methoxyphenyl)octanamide
CID 139734028

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide?
The IUPAC name of N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide (CID 19348484) is N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide.
What is the SMILES notation for N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide?
The canonical SMILES for N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide is CCCCCC(CC(=O)Nc1cc(CCC(=O)NC)ccc1C(C)(C)C)c1cc(OC)c(OC)cc1OC.
What is the InChIKey of N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide?
The InChIKey is BODFEIVZEOLZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O5/c1-9-10-11-12-22(23-19-27(37-7)28(38-8)20-26(23)36-6)18-30(35)33-25-17-21(14-16-29(34)32-5)13-15-24(25)31(2,3)4/h13,15,17,19-20,22H,9-12,14,16,18H2,1-8H3,(H,32,34)(H,33,35).
What are the key properties of N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide?
N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide has a molecular weight of 526.72 g/mol, XLogP of 6.38, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide is sourced from PubChem (CID 19348484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).