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

C31H34N2O4 — CID 3908956

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

5-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide (PubChem CID 3908956) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 5-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
• PubChem CID: 3908956
• Molecular Formula: C31H34N2O4
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.25
• IUPAC Name: 5-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2ccc(CN(Cc3ccccc3)Cc3ccccc3C)o2)cc1OC
• InChI: InChI=1S/C31H34N2O4/c1-23-9-7-8-12-26(23)21-33(20-25-10-5-4-6-11-25)22-27-14-16-29(37-27)31(34)32-18-17-24-13-15-28(35-2)30(19-24)36-3/h4-16,19H,17-18,20-22H2,1-3H3,(H,32,34)
• InChIKey: GINWAYSEUHEWIB-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 63.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide (CID 3908956) is 5-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide.

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

The canonical SMILES for 5-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide is COc1ccc(CCNC(=O)c2ccc(CN(Cc3ccccc3)Cc3ccccc3C)o2)cc1OC.

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

The InChIKey is GINWAYSEUHEWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-23-9-7-8-12-26(23)21-33(20-25-10-5-4-6-11-25)22-27-14-16-29(37-27)31(34)32-18-17-24-13-15-28(35-2)30(19-24)36-3/h4-16,19H,17-18,20-22H2,1-3H3,(H,32,34).

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

5-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide has a molecular weight of 498.62 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 3908956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).