1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-(2-methoxyphenyl)imidazole-4-carbonitrile

C34H38N4O4 — CID 18437791

About 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-(2-methoxyphenyl)imidazole-4-carbonitrile

1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-(2-methoxyphenyl)imidazole-4-carbonitrile (PubChem CID 18437791) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-(2-methoxyphenyl)imidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-(2-methoxyphenyl)imidazole-4-carbonitrile
• PubChem CID: 18437791
• Molecular Formula: C34H38N4O4
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.29
• IUPAC Name: 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-(2-methoxyphenyl)imidazole-4-carbonitrile
• SMILES: CCCCn1c(-c2ccccc2OC)nc(C#N)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C34H38N4O4/c1-4-6-16-38-30(29(21-35)36-34(38)28-12-7-8-13-31(28)39-3)24-37(22-25-10-9-11-27(19-25)40-5-2)23-26-14-15-32-33(20-26)42-18-17-41-32/h7-15,19-20H,4-6,16-18,22-24H2,1-3H3
• InChIKey: HXCRDEIVYFGKBF-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 81.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-(2-methoxyphenyl)imidazole-4-carbonitrile?

The IUPAC name of 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-(2-methoxyphenyl)imidazole-4-carbonitrile (CID 18437791) is 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-(2-methoxyphenyl)imidazole-4-carbonitrile.

What is the SMILES notation for 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-(2-methoxyphenyl)imidazole-4-carbonitrile?

The canonical SMILES for 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-(2-methoxyphenyl)imidazole-4-carbonitrile is CCCCn1c(-c2ccccc2OC)nc(C#N)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCCO2.

What is the InChIKey of 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-(2-methoxyphenyl)imidazole-4-carbonitrile?

The InChIKey is HXCRDEIVYFGKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-4-6-16-38-30(29(21-35)36-34(38)28-12-7-8-13-31(28)39-3)24-37(22-25-10-9-11-27(19-25)40-5-2)23-26-14-15-32-33(20-26)42-18-17-41-32/h7-15,19-20H,4-6,16-18,22-24H2,1-3H3.

What are the key properties of 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-(2-methoxyphenyl)imidazole-4-carbonitrile?

1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-(2-methoxyphenyl)imidazole-4-carbonitrile has a molecular weight of 566.70 g/mol, XLogP of 6.60, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-(2-methoxyphenyl)imidazole-4-carbonitrile is sourced from PubChem (CID 18437791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).