N-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide

C33H43NO4 — CID 139706319

IUPACN-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CO)ccc1C(C)(C)C)c1cccc(OC)c1OCc1ccccc1
InChIInChI=1S/C33H43NO4/c1-6-7-9-15-26(21-31(36)34-29-20-25(22-35)18-19-28(29)33(2,3)4)27-16-12-17-30(37-5)32(27)38-23-24-13-10-8-11-14-24/h8,10-14,16-20,26,35H,6-7,9,15,21-23H2,1-5H3,(H,34,36)
InChIKeySKSLUDOQMVJFRP-UHFFFAOYSA-N
MW517.71 g/mol
LogP7.76
Rot. Bonds13

About N-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide

N-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide (PubChem CID 139706319) has the molecular formula C33H43NO4 and a molecular weight of 517.71 g/mol. Its IUPAC name is N-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide.

Molecular Properties

Compound NameN-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide
PubChem CID139706319
Molecular FormulaC33H43NO4
Molecular Weight517.71 g/mol
Exact Mass517.32
IUPAC NameN-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CO)ccc1C(C)(C)C)c1cccc(OC)c1OCc1ccccc1
InChIInChI=1S/C33H43NO4/c1-6-7-9-15-26(21-31(36)34-29-20-25(22-35)18-19-28(29)33(2,3)4)27-16-12-17-30(37-5)32(27)38-23-24-13-10-8-11-14-24/h8,10-14,16-20,26,35H,6-7,9,15,21-23H2,1-5H3,(H,34,36)
InChIKeySKSLUDOQMVJFRP-UHFFFAOYSA-N
XLogP7.76
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide
CID 139706379
N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
CID 139684178
N-[2-tert-butyl-5-(morpholin-4-ylmethyl)phenyl]-3-(2-methoxyphenyl)octanamide
CID 139734028
N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide
CID 139684191
N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
CID 139684200
methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate
CID 139784333
4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid
CID 139706416
N-[5-(aminomethyl)-2-tert-butylphenyl]-3-(2,4-dimethoxyphenyl)octanamide
CID 19348478
N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide
CID 19348524
4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide
CID 139799216
N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide
CID 19348775
N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide
CID 19348430

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide?
The IUPAC name of N-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide (CID 139706319) is N-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide.
What is the SMILES notation for N-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide?
The canonical SMILES for N-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide is CCCCCC(CC(=O)Nc1cc(CO)ccc1C(C)(C)C)c1cccc(OC)c1OCc1ccccc1.
What is the InChIKey of N-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide?
The InChIKey is SKSLUDOQMVJFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO4/c1-6-7-9-15-26(21-31(36)34-29-20-25(22-35)18-19-28(29)33(2,3)4)27-16-12-17-30(37-5)32(27)38-23-24-13-10-8-11-14-24/h8,10-14,16-20,26,35H,6-7,9,15,21-23H2,1-5H3,(H,34,36).
What are the key properties of N-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide?
N-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide has a molecular weight of 517.71 g/mol, XLogP of 7.76, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide is sourced from PubChem (CID 139706319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).