N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide

C31H43N3O4 — CID 139684200

IUPACN-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
SMILESCCCCCC(CC(=O)Nc1cc(Cn2cccn2)ccc1C(C)(C)C)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C31H43N3O4/c1-8-9-10-12-23(24-14-16-27(36-5)30(38-7)29(24)37-6)20-28(35)33-26-19-22(21-34-18-11-17-32-34)13-15-25(26)31(2,3)4/h11,13-19,23H,8-10,12,20-21H2,1-7H3,(H,33,35)
InChIKeyBMFGCUXLPYOWQL-UHFFFAOYSA-N
MW521.70 g/mol
LogP6.95
Rot. Bonds13

About N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide

N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide (PubChem CID 139684200) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide.

Molecular Properties

Compound NameN-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
PubChem CID139684200
Molecular FormulaC31H43N3O4
Molecular Weight521.70 g/mol
Exact Mass521.33
IUPAC NameN-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
SMILESCCCCCC(CC(=O)Nc1cc(Cn2cccn2)ccc1C(C)(C)C)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C31H43N3O4/c1-8-9-10-12-23(24-14-16-27(36-5)30(38-7)29(24)37-6)20-28(35)33-26-19-22(21-34-18-11-17-32-34)13-15-25(26)31(2,3)4/h11,13-19,23H,8-10,12,20-21H2,1-7H3,(H,33,35)
InChIKeyBMFGCUXLPYOWQL-UHFFFAOYSA-N
XLogP6.95
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide?
The IUPAC name of N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide (CID 139684200) is N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide.
What is the SMILES notation for N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide?
The canonical SMILES for N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide is CCCCCC(CC(=O)Nc1cc(Cn2cccn2)ccc1C(C)(C)C)c1ccc(OC)c(OC)c1OC.
What is the InChIKey of N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide?
The InChIKey is BMFGCUXLPYOWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-8-9-10-12-23(24-14-16-27(36-5)30(38-7)29(24)37-6)20-28(35)33-26-19-22(21-34-18-11-17-32-34)13-15-25(26)31(2,3)4/h11,13-19,23H,8-10,12,20-21H2,1-7H3,(H,33,35).
What are the key properties of N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide?
N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide has a molecular weight of 521.70 g/mol, XLogP of 6.95, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide is sourced from PubChem (CID 139684200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).