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

C30H31FIN3O2 — CID 90787084

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-(4-iodophenyl)ethanamine (PubChem CID 90787084) has the molecular formula C30H31FIN3O2 and a molecular weight of 611.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-(4-iodophenyl)ethanamine.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-(4-iodophenyl)ethanamine
• PubChem CID: 90787084
• Molecular Formula: C30H31FIN3O2
• Molecular Weight: 611.50 g/mol
• Exact Mass: 611.14
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-(4-iodophenyl)ethanamine
• SMILES: CCCCn1c(CN(CCc2ccc(I)cc2)Cc2ccc3c(c2)OCO3)cnc1-c1ccc(F)cc1
• InChI: InChI=1S/C30H31FIN3O2/c1-2-3-15-35-27(18-33-30(35)24-7-9-25(31)10-8-24)20-34(16-14-22-4-11-26(32)12-5-22)19-23-6-13-28-29(17-23)37-21-36-28/h4-13,17-18H,2-3,14-16,19-21H2,1H3
• InChIKey: PIANOQVQMUHJPP-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 39.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.50
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-(4-iodophenyl)ethanamine (CID 90787084) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-(4-iodophenyl)ethanamine.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-(4-iodophenyl)ethanamine is CCCCn1c(CN(CCc2ccc(I)cc2)Cc2ccc3c(c2)OCO3)cnc1-c1ccc(F)cc1.

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

The InChIKey is PIANOQVQMUHJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FIN3O2/c1-2-3-15-35-27(18-33-30(35)24-7-9-25(31)10-8-24)20-34(16-14-22-4-11-26(32)12-5-22)19-23-6-13-28-29(17-23)37-21-36-28/h4-13,17-18H,2-3,14-16,19-21H2,1H3.

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-(4-iodophenyl)ethanamine has a molecular weight of 611.50 g/mol, XLogP of 7.07, 11 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-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-(4-iodophenyl)ethanamine is sourced from PubChem (CID 90787084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).