1-[5-[bis(1,3-benzodioxol-5-ylmethylamino)methyl]-1-butyl-2-phenylimidazol-4-yl]ethanol

C32H36N4O5 — CID 91228809

About 1-[5-[bis(1,3-benzodioxol-5-ylmethylamino)methyl]-1-butyl-2-phenylimidazol-4-yl]ethanol

1-[5-[bis(1,3-benzodioxol-5-ylmethylamino)methyl]-1-butyl-2-phenylimidazol-4-yl]ethanol (PubChem CID 91228809) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is 1-[5-[bis(1,3-benzodioxol-5-ylmethylamino)methyl]-1-butyl-2-phenylimidazol-4-yl]ethanol.

Molecular Properties

• Compound Name: 1-[5-[bis(1,3-benzodioxol-5-ylmethylamino)methyl]-1-butyl-2-phenylimidazol-4-yl]ethanol
• PubChem CID: 91228809
• Molecular Formula: C32H36N4O5
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.27
• IUPAC Name: 1-[5-[bis(1,3-benzodioxol-5-ylmethylamino)methyl]-1-butyl-2-phenylimidazol-4-yl]ethanol
• SMILES: CCCCn1c(-c2ccccc2)nc(C(C)O)c1C(NCc1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H36N4O5/c1-3-4-14-36-30(29(21(2)37)35-32(36)24-8-6-5-7-9-24)31(33-17-22-10-12-25-27(15-22)40-19-38-25)34-18-23-11-13-26-28(16-23)41-20-39-26/h5-13,15-16,21,31,33-34,37H,3-4,14,17-20H2,1-2H3
• InChIKey: YCVHGEYJPVDYFZ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 99.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[bis(1,3-benzodioxol-5-ylmethylamino)methyl]-1-butyl-2-phenylimidazol-4-yl]ethanol?

The IUPAC name of 1-[5-[bis(1,3-benzodioxol-5-ylmethylamino)methyl]-1-butyl-2-phenylimidazol-4-yl]ethanol (CID 91228809) is 1-[5-[bis(1,3-benzodioxol-5-ylmethylamino)methyl]-1-butyl-2-phenylimidazol-4-yl]ethanol.

What is the SMILES notation for 1-[5-[bis(1,3-benzodioxol-5-ylmethylamino)methyl]-1-butyl-2-phenylimidazol-4-yl]ethanol?

The canonical SMILES for 1-[5-[bis(1,3-benzodioxol-5-ylmethylamino)methyl]-1-butyl-2-phenylimidazol-4-yl]ethanol is CCCCn1c(-c2ccccc2)nc(C(C)O)c1C(NCc1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2.

What is the InChIKey of 1-[5-[bis(1,3-benzodioxol-5-ylmethylamino)methyl]-1-butyl-2-phenylimidazol-4-yl]ethanol?

The InChIKey is YCVHGEYJPVDYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5/c1-3-4-14-36-30(29(21(2)37)35-32(36)24-8-6-5-7-9-24)31(33-17-22-10-12-25-27(15-22)40-19-38-25)34-18-23-11-13-26-28(16-23)41-20-39-26/h5-13,15-16,21,31,33-34,37H,3-4,14,17-20H2,1-2H3.

What are the key properties of 1-[5-[bis(1,3-benzodioxol-5-ylmethylamino)methyl]-1-butyl-2-phenylimidazol-4-yl]ethanol?

1-[5-[bis(1,3-benzodioxol-5-ylmethylamino)methyl]-1-butyl-2-phenylimidazol-4-yl]ethanol has a molecular weight of 556.66 g/mol, XLogP of 5.44, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[bis(1,3-benzodioxol-5-ylmethylamino)methyl]-1-butyl-2-phenylimidazol-4-yl]ethanol is sourced from PubChem (CID 91228809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).