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

C32H45NO5 — CID 139684209

IUPAC3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-(1,3-dioxan-2-yl)propyl]phenyl]octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CCCC2OCCCO2)ccc1C(C)(C)C)c1cccc2c1OCO2
InChIInChI=1S/C32H45NO5/c1-5-6-7-12-24(25-13-9-14-28-31(25)38-22-37-28)21-29(34)33-27-20-23(16-17-26(27)32(2,3)4)11-8-15-30-35-18-10-19-36-30/h9,13-14,16-17,20,24,30H,5-8,10-12,15,18-19,21-22H2,1-4H3,(H,33,34)
InChIKeyQPFJNTQGUORSFD-UHFFFAOYSA-N
MW523.71 g/mol
LogP7.49
Rot. Bonds12

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

3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-(1,3-dioxan-2-yl)propyl]phenyl]octanamide (PubChem CID 139684209) has the molecular formula C32H45NO5 and a molecular weight of 523.71 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-(1,3-dioxan-2-yl)propyl]phenyl]octanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-(1,3-dioxan-2-yl)propyl]phenyl]octanamide
PubChem CID139684209
Molecular FormulaC32H45NO5
Molecular Weight523.71 g/mol
Exact Mass523.33
IUPAC Name3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-(1,3-dioxan-2-yl)propyl]phenyl]octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CCCC2OCCCO2)ccc1C(C)(C)C)c1cccc2c1OCO2
InChIInChI=1S/C32H45NO5/c1-5-6-7-12-24(25-13-9-14-28-31(25)38-22-37-28)21-29(34)33-27-20-23(16-17-26(27)32(2,3)4)11-8-15-30-35-18-10-19-36-30/h9,13-14,16-17,20,24,30H,5-8,10-12,15,18-19,21-22H2,1-4H3,(H,33,34)
InChIKeyQPFJNTQGUORSFD-UHFFFAOYSA-N
XLogP7.49
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,3-dioxan-2-yl)propyl]phenyl]octanamide?
The IUPAC name of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-(1,3-dioxan-2-yl)propyl]phenyl]octanamide (CID 139684209) is 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-(1,3-dioxan-2-yl)propyl]phenyl]octanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-(1,3-dioxan-2-yl)propyl]phenyl]octanamide?
The canonical SMILES for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-(1,3-dioxan-2-yl)propyl]phenyl]octanamide is CCCCCC(CC(=O)Nc1cc(CCCC2OCCCO2)ccc1C(C)(C)C)c1cccc2c1OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-(1,3-dioxan-2-yl)propyl]phenyl]octanamide?
The InChIKey is QPFJNTQGUORSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO5/c1-5-6-7-12-24(25-13-9-14-28-31(25)38-22-37-28)21-29(34)33-27-20-23(16-17-26(27)32(2,3)4)11-8-15-30-35-18-10-19-36-30/h9,13-14,16-17,20,24,30H,5-8,10-12,15,18-19,21-22H2,1-4H3,(H,33,34).
What are the key properties of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-(1,3-dioxan-2-yl)propyl]phenyl]octanamide?
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-(1,3-dioxan-2-yl)propyl]phenyl]octanamide has a molecular weight of 523.71 g/mol, XLogP of 7.49, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-(1,3-dioxan-2-yl)propyl]phenyl]octanamide is sourced from PubChem (CID 139684209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).