N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1-benzofuran-6-yl)-N-[(3-methyl-2,5-diphenylimidazol-4-yl)methyl]methanamine

C34H31N3O3 — CID 142815311

About N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1-benzofuran-6-yl)-N-[(3-methyl-2,5-diphenylimidazol-4-yl)methyl]methanamine

N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1-benzofuran-6-yl)-N-[(3-methyl-2,5-diphenylimidazol-4-yl)methyl]methanamine (PubChem CID 142815311) has the molecular formula C34H31N3O3 and a molecular weight of 529.64 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1-benzofuran-6-yl)-N-[(3-methyl-2,5-diphenylimidazol-4-yl)methyl]methanamine.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1-benzofuran-6-yl)-N-[(3-methyl-2,5-diphenylimidazol-4-yl)methyl]methanamine
• PubChem CID: 142815311
• Molecular Formula: C34H31N3O3
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.24
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1-benzofuran-6-yl)-N-[(3-methyl-2,5-diphenylimidazol-4-yl)methyl]methanamine
• SMILES: Cn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc2c(c1)OCC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H31N3O3/c1-36-29(33(27-8-4-2-5-9-27)35-34(36)28-10-6-3-7-11-28)22-37(20-24-12-14-26-16-17-38-31(26)18-24)21-25-13-15-30-32(19-25)40-23-39-30/h2-15,18-19H,16-17,20-23H2,1H3
• InChIKey: NBGFFRYSOMIOMR-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 48.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1-benzofuran-6-yl)-N-[(3-methyl-2,5-diphenylimidazol-4-yl)methyl]methanamine?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1-benzofuran-6-yl)-N-[(3-methyl-2,5-diphenylimidazol-4-yl)methyl]methanamine (CID 142815311) is N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1-benzofuran-6-yl)-N-[(3-methyl-2,5-diphenylimidazol-4-yl)methyl]methanamine.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1-benzofuran-6-yl)-N-[(3-methyl-2,5-diphenylimidazol-4-yl)methyl]methanamine?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1-benzofuran-6-yl)-N-[(3-methyl-2,5-diphenylimidazol-4-yl)methyl]methanamine is Cn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc2c(c1)OCC2)Cc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1-benzofuran-6-yl)-N-[(3-methyl-2,5-diphenylimidazol-4-yl)methyl]methanamine?

The InChIKey is NBGFFRYSOMIOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O3/c1-36-29(33(27-8-4-2-5-9-27)35-34(36)28-10-6-3-7-11-28)22-37(20-24-12-14-26-16-17-38-31(26)18-24)21-25-13-15-30-32(19-25)40-23-39-30/h2-15,18-19H,16-17,20-23H2,1H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1-benzofuran-6-yl)-N-[(3-methyl-2,5-diphenylimidazol-4-yl)methyl]methanamine?

N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1-benzofuran-6-yl)-N-[(3-methyl-2,5-diphenylimidazol-4-yl)methyl]methanamine has a molecular weight of 529.64 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1-benzofuran-6-yl)-N-[(3-methyl-2,5-diphenylimidazol-4-yl)methyl]methanamine is sourced from PubChem (CID 142815311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).