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

C31H41N3O3 — CID 139733972

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

3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide (PubChem CID 139733972) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide
• PubChem CID: 139733972
• Molecular Formula: C31H41N3O3
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.31
• IUPAC Name: 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide
• SMILES: CCCCCC(CC(=O)Nc1cc(Cn2ccnc2CC)ccc1C(C)(C)C)c1cccc2c1OCO2
• InChI: InChI=1S/C31H41N3O3/c1-6-8-9-11-23(24-12-10-13-27-30(24)37-21-36-27)19-29(35)33-26-18-22(14-15-25(26)31(3,4)5)20-34-17-16-32-28(34)7-2/h10,12-18,23H,6-9,11,19-21H2,1-5H3,(H,33,35)
• InChIKey: UGVIGPHMHBTLPO-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide?

The IUPAC name of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide (CID 139733972) is 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide.

What is the SMILES notation for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide?

The canonical SMILES for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide is CCCCCC(CC(=O)Nc1cc(Cn2ccnc2CC)ccc1C(C)(C)C)c1cccc2c1OCO2.

What is the InChIKey of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide?

The InChIKey is UGVIGPHMHBTLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-6-8-9-11-23(24-12-10-13-27-30(24)37-21-36-27)19-29(35)33-26-18-22(14-15-25(26)31(3,4)5)20-34-17-16-32-28(34)7-2/h10,12-18,23H,6-9,11,19-21H2,1-5H3,(H,33,35).

What are the key properties of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide?

3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide has a molecular weight of 503.69 g/mol, XLogP of 7.21, 11 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-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide is sourced from PubChem (CID 139733972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).