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

C30H43NO4 — CID 139706244

IUPAC3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(5-hydroxypentyl)phenyl]octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CCCCCO)ccc1C(C)(C)C)c1cccc2c1OCO2
InChIInChI=1S/C30H43NO4/c1-5-6-8-13-23(24-14-11-15-27-29(24)35-21-34-27)20-28(33)31-26-19-22(12-9-7-10-18-32)16-17-25(26)30(2,3)4/h11,14-17,19,23,32H,5-10,12-13,18,20-21H2,1-4H3,(H,31,33)
InChIKeyVCXVOSJGCFCOTL-UHFFFAOYSA-N
MW481.68 g/mol
LogP7.11
Rot. Bonds13

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

3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(5-hydroxypentyl)phenyl]octanamide (PubChem CID 139706244) has the molecular formula C30H43NO4 and a molecular weight of 481.68 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(5-hydroxypentyl)phenyl]octanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(5-hydroxypentyl)phenyl]octanamide
PubChem CID139706244
Molecular FormulaC30H43NO4
Molecular Weight481.68 g/mol
Exact Mass481.32
IUPAC Name3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(5-hydroxypentyl)phenyl]octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CCCCCO)ccc1C(C)(C)C)c1cccc2c1OCO2
InChIInChI=1S/C30H43NO4/c1-5-6-8-13-23(24-14-11-15-27-29(24)35-21-34-27)20-28(33)31-26-19-22(12-9-7-10-18-32)16-17-25(26)30(2,3)4/h11,14-17,19,23,32H,5-10,12-13,18,20-21H2,1-4H3,(H,31,33)
InChIKeyVCXVOSJGCFCOTL-UHFFFAOYSA-N
XLogP7.11
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 57.11
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-(5-hydroxypentyl)phenyl]octanamide?
The IUPAC name of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(5-hydroxypentyl)phenyl]octanamide (CID 139706244) is 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(5-hydroxypentyl)phenyl]octanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(5-hydroxypentyl)phenyl]octanamide?
The canonical SMILES for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(5-hydroxypentyl)phenyl]octanamide is CCCCCC(CC(=O)Nc1cc(CCCCCO)ccc1C(C)(C)C)c1cccc2c1OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(5-hydroxypentyl)phenyl]octanamide?
The InChIKey is VCXVOSJGCFCOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO4/c1-5-6-8-13-23(24-14-11-15-27-29(24)35-21-34-27)20-28(33)31-26-19-22(12-9-7-10-18-32)16-17-25(26)30(2,3)4/h11,14-17,19,23,32H,5-10,12-13,18,20-21H2,1-4H3,(H,31,33).
What are the key properties of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(5-hydroxypentyl)phenyl]octanamide?
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(5-hydroxypentyl)phenyl]octanamide has a molecular weight of 481.68 g/mol, XLogP of 7.11, 13 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-(5-hydroxypentyl)phenyl]octanamide is sourced from PubChem (CID 139706244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).