5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine

C32H36N4O6 — CID 66757980

About 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine

5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine (PubChem CID 66757980) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine.

Molecular Properties

• Compound Name: 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine
• PubChem CID: 66757980
• Molecular Formula: C32H36N4O6
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.26
• IUPAC Name: 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine
• SMILES: CCCCn1c(-c2ccccc2)nc(C(=O)O)c1CNC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2.CNC
• InChI: InChI=1S/C30H29N3O6.C2H7N/c1-2-3-13-33-22(28(30(34)35)32-29(33)19-7-5-4-6-8-19)16-31-27(20-9-11-23-25(14-20)38-17-36-23)21-10-12-24-26(15-21)39-18-37-24;1-3-2/h4-12,14-15,27,31H,2-3,13,16-18H2,1H3,(H,34,35);3H,1-2H3
• InChIKey: SVKTXZHFYBDCIT-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 116.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine?

The IUPAC name of 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine (CID 66757980) is 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine.

What is the SMILES notation for 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine?

The canonical SMILES for 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine is CCCCn1c(-c2ccccc2)nc(C(=O)O)c1CNC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2.CNC.

What is the InChIKey of 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine?

The InChIKey is SVKTXZHFYBDCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6.C2H7N/c1-2-3-13-33-22(28(30(34)35)32-29(33)19-7-5-4-6-8-19)16-31-27(20-9-11-23-25(14-20)38-17-36-23)21-10-12-24-26(15-21)39-18-37-24;1-3-2/h4-12,14-15,27,31H,2-3,13,16-18H2,1H3,(H,34,35);3H,1-2H3.

What are the key properties of 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine?

5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine has a molecular weight of 572.66 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine is sourced from PubChem (CID 66757980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).