3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide

C27H37NO4 — CID 139684161

IUPAC3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CCO)ccc1C(C)(C)C)c1cccc2c1OCO2
InChIInChI=1S/C27H37NO4/c1-5-6-7-9-20(21-10-8-11-24-26(21)32-18-31-24)17-25(30)28-23-16-19(14-15-29)12-13-22(23)27(2,3)4/h8,10-13,16,20,29H,5-7,9,14-15,17-18H2,1-4H3,(H,28,30)
InChIKeyLPBZHGWRCSVLLM-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.94
Rot. Bonds10

About 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide

3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide (PubChem CID 139684161) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide
PubChem CID139684161
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CCO)ccc1C(C)(C)C)c1cccc2c1OCO2
InChIInChI=1S/C27H37NO4/c1-5-6-7-9-20(21-10-8-11-24-26(21)32-18-31-24)17-25(30)28-23-16-19(14-15-29)12-13-22(23)27(2,3)4/h8,10-13,16,20,29H,5-7,9,14-15,17-18H2,1-4H3,(H,28,30)
InChIKeyLPBZHGWRCSVLLM-UHFFFAOYSA-N
XLogP5.94
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-(1,3-dioxan-2-yl)propyl]phenyl]octanamide
CID 139684209
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]octanamide
CID 139706274
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]octanamide
CID 67708202
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide
CID 139733972
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-imidazol-1-ylethoxymethyl)phenyl]octanamide
CID 139734011
3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
CID 15295098
(3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
CID 54260913
3-(1,3-benzodioxol-4-yl)octanoic acid
CID 54473866
N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
CID 139684178
sodium 3-(1,3-benzodioxol-4-yl)octanoyl-[2-tert-butyl-5-[3-(3-carboxypropanoyloxy)propyl]phenyl]azanide
CID 139706263

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide?
The IUPAC name of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide (CID 139684161) is 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide?
The canonical SMILES for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide is CCCCCC(CC(=O)Nc1cc(CCO)ccc1C(C)(C)C)c1cccc2c1OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide?
The InChIKey is LPBZHGWRCSVLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO4/c1-5-6-7-9-20(21-10-8-11-24-26(21)32-18-31-24)17-25(30)28-23-16-19(14-15-29)12-13-22(23)27(2,3)4/h8,10-13,16,20,29H,5-7,9,14-15,17-18H2,1-4H3,(H,28,30).
What are the key properties of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide?
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide has a molecular weight of 439.60 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide is sourced from PubChem (CID 139684161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).