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

C28H39NO4 — CID 139706326

IUPAC3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CCCO)ccc1C(C)(C)C)c1cccc2c1OCO2
InChIInChI=1S/C28H39NO4/c1-5-6-7-11-21(22-12-8-13-25-27(22)33-19-32-25)18-26(31)29-24-17-20(10-9-16-30)14-15-23(24)28(2,3)4/h8,12-15,17,21,30H,5-7,9-11,16,18-19H2,1-4H3,(H,29,31)
InChIKeyTUMUUKZVCBGWDU-UHFFFAOYSA-N
MW453.62 g/mol
LogP6.33
Rot. Bonds11

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

3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]octanamide (PubChem CID 139706326) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]octanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]octanamide
PubChem CID139706326
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC Name3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CCCO)ccc1C(C)(C)C)c1cccc2c1OCO2
InChIInChI=1S/C28H39NO4/c1-5-6-7-11-21(22-12-8-13-25-27(22)33-19-32-25)18-26(31)29-24-17-20(10-9-16-30)14-15-23(24)28(2,3)4/h8,12-15,17,21,30H,5-7,9-11,16,18-19H2,1-4H3,(H,29,31)
InChIKeyTUMUUKZVCBGWDU-UHFFFAOYSA-N
XLogP6.33
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.62
LogP ≤ 56.33
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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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]octanamide?
The IUPAC name of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]octanamide (CID 139706326) is 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]octanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]octanamide?
The canonical SMILES for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]octanamide is CCCCCC(CC(=O)Nc1cc(CCCO)ccc1C(C)(C)C)c1cccc2c1OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]octanamide?
The InChIKey is TUMUUKZVCBGWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO4/c1-5-6-7-11-21(22-12-8-13-25-27(22)33-19-32-25)18-26(31)29-24-17-20(10-9-16-30)14-15-23(24)28(2,3)4/h8,12-15,17,21,30H,5-7,9-11,16,18-19H2,1-4H3,(H,29,31).
What are the key properties of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]octanamide?
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]octanamide has a molecular weight of 453.62 g/mol, XLogP of 6.33, 11 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-(3-hydroxypropyl)phenyl]octanamide is sourced from PubChem (CID 139706326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).