5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide

C33H38N2O6 — CID 3996326

About 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide

5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide (PubChem CID 3996326) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
• PubChem CID: 3996326
• Molecular Formula: C33H38N2O6
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.27
• IUPAC Name: 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
• SMILES: COc1ccc(OC)c(CN(Cc2ccccc2)Cc2ccc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)o2)c1
• InChI: InChI=1S/C33H38N2O6/c1-34(18-17-24-11-14-30(39-4)32(19-24)40-5)33(36)31-16-13-28(41-31)23-35(21-25-9-7-6-8-10-25)22-26-20-27(37-2)12-15-29(26)38-3/h6-16,19-20H,17-18,21-23H2,1-5H3
• InChIKey: SHVISGKLWCZHLK-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 73.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide?

The IUPAC name of 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide (CID 3996326) is 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide.

What is the SMILES notation for 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide?

The canonical SMILES for 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide is COc1ccc(OC)c(CN(Cc2ccccc2)Cc2ccc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)o2)c1.

What is the InChIKey of 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide?

The InChIKey is SHVISGKLWCZHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-34(18-17-24-11-14-30(39-4)32(19-24)40-5)33(36)31-16-13-28(41-31)23-35(21-25-9-7-6-8-10-25)22-26-20-27(37-2)12-15-29(26)38-3/h6-16,19-20H,17-18,21-23H2,1-5H3.

What are the key properties of 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide?

5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide has a molecular weight of 558.68 g/mol, XLogP of 5.83, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 3996326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).