N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide

C29H39N3O3 — CID 139684191

IUPACN-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide
SMILESCCCCCC(CC(=O)Nc1cc(Cn2cccn2)ccc1C(C)(C)C)c1cccc(OC)c1O
InChIInChI=1S/C29H39N3O3/c1-6-7-8-11-22(23-12-9-13-26(35-5)28(23)34)19-27(33)31-25-18-21(20-32-17-10-16-30-32)14-15-24(25)29(2,3)4/h9-10,12-18,22,34H,6-8,11,19-20H2,1-5H3,(H,31,33)
InChIKeyJPXZGZQVALRUEL-UHFFFAOYSA-N
MW477.65 g/mol
LogP6.64
Rot. Bonds11

About N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide

N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide (PubChem CID 139684191) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide.

Molecular Properties

Compound NameN-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide
PubChem CID139684191
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC NameN-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide
SMILESCCCCCC(CC(=O)Nc1cc(Cn2cccn2)ccc1C(C)(C)C)c1cccc(OC)c1O
InChIInChI=1S/C29H39N3O3/c1-6-7-8-11-22(23-12-9-13-26(35-5)28(23)34)19-27(33)31-25-18-21(20-32-17-10-16-30-32)14-15-24(25)29(2,3)4/h9-10,12-18,22,34H,6-8,11,19-20H2,1-5H3,(H,31,33)
InChIKeyJPXZGZQVALRUEL-UHFFFAOYSA-N
XLogP6.64
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 56.64
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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Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide?
The IUPAC name of N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide (CID 139684191) is N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide.
What is the SMILES notation for N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide?
The canonical SMILES for N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide is CCCCCC(CC(=O)Nc1cc(Cn2cccn2)ccc1C(C)(C)C)c1cccc(OC)c1O.
What is the InChIKey of N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide?
The InChIKey is JPXZGZQVALRUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-6-7-8-11-22(23-12-9-13-26(35-5)28(23)34)19-27(33)31-25-18-21(20-32-17-10-16-30-32)14-15-24(25)29(2,3)4/h9-10,12-18,22,34H,6-8,11,19-20H2,1-5H3,(H,31,33).
What are the key properties of N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide?
N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide has a molecular weight of 477.65 g/mol, XLogP of 6.64, 11 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-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide is sourced from PubChem (CID 139684191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).