1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[(E)-2-phenylethenyl]imidazol-4-yl]methyl]methanamine

C38H37N3O4 — CID 18437427

About 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[(E)-2-phenylethenyl]imidazol-4-yl]methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[(E)-2-phenylethenyl]imidazol-4-yl]methyl]methanamine (PubChem CID 18437427) has the molecular formula C38H37N3O4 and a molecular weight of 599.73 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[(E)-2-phenylethenyl]imidazol-4-yl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[(E)-2-phenylethenyl]imidazol-4-yl]methyl]methanamine
• PubChem CID: 18437427
• Molecular Formula: C38H37N3O4
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.28
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[(E)-2-phenylethenyl]imidazol-4-yl]methyl]methanamine
• SMILES: CCCCn1c(-c2ccccc2)nc(/C=C/c2ccccc2)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C38H37N3O4/c1-2-3-20-41-33(32(17-14-28-10-6-4-7-11-28)39-38(41)31-12-8-5-9-13-31)25-40(23-29-15-18-34-36(21-29)44-26-42-34)24-30-16-19-35-37(22-30)45-27-43-35/h4-19,21-22H,2-3,20,23-27H2,1H3/b17-14+
• InChIKey: HVPKFOUSLJTBIC-SAPNQHFASA-N
• XLogP: 8.18
• TPSA: 57.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[(E)-2-phenylethenyl]imidazol-4-yl]methyl]methanamine?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[(E)-2-phenylethenyl]imidazol-4-yl]methyl]methanamine (CID 18437427) is 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[(E)-2-phenylethenyl]imidazol-4-yl]methyl]methanamine.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[(E)-2-phenylethenyl]imidazol-4-yl]methyl]methanamine?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[(E)-2-phenylethenyl]imidazol-4-yl]methyl]methanamine is CCCCn1c(-c2ccccc2)nc(/C=C/c2ccccc2)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[(E)-2-phenylethenyl]imidazol-4-yl]methyl]methanamine?

The InChIKey is HVPKFOUSLJTBIC-SAPNQHFASA-N. The full InChI is InChI=1S/C38H37N3O4/c1-2-3-20-41-33(32(17-14-28-10-6-4-7-11-28)39-38(41)31-12-8-5-9-13-31)25-40(23-29-15-18-34-36(21-29)44-26-42-34)24-30-16-19-35-37(22-30)45-27-43-35/h4-19,21-22H,2-3,20,23-27H2,1H3/b17-14+.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[(E)-2-phenylethenyl]imidazol-4-yl]methyl]methanamine?

1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[(E)-2-phenylethenyl]imidazol-4-yl]methyl]methanamine has a molecular weight of 599.73 g/mol, XLogP of 8.18, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[(E)-2-phenylethenyl]imidazol-4-yl]methyl]methanamine is sourced from PubChem (CID 18437427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).