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

C30H45NO5 — CID 139684178

IUPACN-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CCCO)ccc1C(C)(C)C)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C30H45NO5/c1-8-9-10-13-22(23-15-17-26(34-5)29(36-7)28(23)35-6)20-27(33)31-25-19-21(12-11-18-32)14-16-24(25)30(2,3)4/h14-17,19,22,32H,8-13,18,20H2,1-7H3,(H,31,33)
InChIKeyOVTWNLTUVGKYJH-UHFFFAOYSA-N
MW499.69 g/mol
LogP6.63
Rot. Bonds14

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

N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide (PubChem CID 139684178) has the molecular formula C30H45NO5 and a molecular weight of 499.69 g/mol. Its IUPAC name is N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide.

Molecular Properties

Compound NameN-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
PubChem CID139684178
Molecular FormulaC30H45NO5
Molecular Weight499.69 g/mol
Exact Mass499.33
IUPAC NameN-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CCCO)ccc1C(C)(C)C)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C30H45NO5/c1-8-9-10-13-22(23-15-17-26(34-5)29(36-7)28(23)35-6)20-27(33)31-25-19-21(12-11-18-32)14-16-24(25)30(2,3)4/h14-17,19,22,32H,8-13,18,20H2,1-7H3,(H,31,33)
InChIKeyOVTWNLTUVGKYJH-UHFFFAOYSA-N
XLogP6.63
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.69
LogP ≤ 56.63
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

4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid
CID 139706416
methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate
CID 139784333
N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
CID 139684200
N-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide
CID 139706319
N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide
CID 19348484
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
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]octanamide
CID 139706326
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(5-hydroxypentyl)phenyl]octanamide
CID 139706244
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
N-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide
CID 139784469

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide?
The IUPAC name of N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide (CID 139684178) is N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide.
What is the SMILES notation for N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide?
The canonical SMILES for N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide is CCCCCC(CC(=O)Nc1cc(CCCO)ccc1C(C)(C)C)c1ccc(OC)c(OC)c1OC.
What is the InChIKey of N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide?
The InChIKey is OVTWNLTUVGKYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO5/c1-8-9-10-13-22(23-15-17-26(34-5)29(36-7)28(23)35-6)20-27(33)31-25-19-21(12-11-18-32)14-16-24(25)30(2,3)4/h14-17,19,22,32H,8-13,18,20H2,1-7H3,(H,31,33).
What are the key properties of N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide?
N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide has a molecular weight of 499.69 g/mol, XLogP of 6.63, 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-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide is sourced from PubChem (CID 139684178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).