N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide

C31H38N2O6 — CID 3191414

About N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide

N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide (PubChem CID 3191414) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
• PubChem CID: 3191414
• Molecular Formula: C31H38N2O6
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.27
• IUPAC Name: N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
• SMILES: CCOc1ccc(C(C(=O)NC2CCCCC2)N(CCc2ccc(OC)c(OC)c2)C(=O)c2ccco2)cc1
• InChI: InChI=1S/C31H38N2O6/c1-4-38-25-15-13-23(14-16-25)29(30(34)32-24-9-6-5-7-10-24)33(31(35)27-11-8-20-39-27)19-18-22-12-17-26(36-2)28(21-22)37-3/h8,11-17,20-21,24,29H,4-7,9-10,18-19H2,1-3H3,(H,32,34)
• InChIKey: WTTHJYXENAJKMB-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 90.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide?

The IUPAC name of N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide (CID 3191414) is N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide?

The canonical SMILES for N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide is CCOc1ccc(C(C(=O)NC2CCCCC2)N(CCc2ccc(OC)c(OC)c2)C(=O)c2ccco2)cc1.

What is the InChIKey of N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide?

The InChIKey is WTTHJYXENAJKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-4-38-25-15-13-23(14-16-25)29(30(34)32-24-9-6-5-7-10-24)33(31(35)27-11-8-20-39-27)19-18-22-12-17-26(36-2)28(21-22)37-3/h8,11-17,20-21,24,29H,4-7,9-10,18-19H2,1-3H3,(H,32,34).

What are the key properties of N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide?

N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide has a molecular weight of 534.65 g/mol, XLogP of 5.57, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 3191414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).