N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]ethanamine

C30H32FN3O2 — CID 10163162

About N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]ethanamine

N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]ethanamine (PubChem CID 10163162) has the molecular formula C30H32FN3O2 and a molecular weight of 485.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]ethanamine.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]ethanamine
• PubChem CID: 10163162
• Molecular Formula: C30H32FN3O2
• Molecular Weight: 485.60 g/mol
• Exact Mass: 485.25
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]ethanamine
• SMILES: CCCCn1c(C(C)N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)cnc1-c1ccc(F)cc1
• InChI: InChI=1S/C30H32FN3O2/c1-3-4-16-34-27(18-32-30(34)25-11-13-26(31)14-12-25)22(2)33(19-23-8-6-5-7-9-23)20-24-10-15-28-29(17-24)36-21-35-28/h5-15,17-18,22H,3-4,16,19-21H2,1-2H3
• InChIKey: PKONGDXCHPPDLQ-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 39.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.60
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]ethanamine?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]ethanamine (CID 10163162) is N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]ethanamine.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]ethanamine?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]ethanamine is CCCCn1c(C(C)N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)cnc1-c1ccc(F)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]ethanamine?

The InChIKey is PKONGDXCHPPDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O2/c1-3-4-16-34-27(18-32-30(34)25-11-13-26(31)14-12-25)22(2)33(19-23-8-6-5-7-9-23)20-24-10-15-28-29(17-24)36-21-35-28/h5-15,17-18,22H,3-4,16,19-21H2,1-2H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]ethanamine?

N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]ethanamine has a molecular weight of 485.60 g/mol, XLogP of 6.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]ethanamine is sourced from PubChem (CID 10163162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).