N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylcyclopropane-1-carboxamide

C31H38N2O6 — CID 4021706

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylcyclopropane-1-carboxamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylcyclopropane-1-carboxamide (PubChem CID 4021706) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 4021706
• Molecular Formula: C31H38N2O6
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.27
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylcyclopropane-1-carboxamide
• SMILES: COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)C1CC1c1ccccc1
• InChI: InChI=1S/C31H38N2O6/c1-36-17-8-15-33(31(35)27-20-26(27)24-9-5-4-6-10-24)22-30(34)32(21-25-11-7-18-39-25)16-14-23-12-13-28(37-2)29(19-23)38-3/h4-7,9-13,18-19,26-27H,8,14-17,20-22H2,1-3H3
• InChIKey: WMXHSOPHRHNILD-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 81.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylcyclopropane-1-carboxamide (CID 4021706) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylcyclopropane-1-carboxamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylcyclopropane-1-carboxamide is COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)C1CC1c1ccccc1.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylcyclopropane-1-carboxamide?

The InChIKey is WMXHSOPHRHNILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-36-17-8-15-33(31(35)27-20-26(27)24-9-5-4-6-10-24)22-30(34)32(21-25-11-7-18-39-25)16-14-23-12-13-28(37-2)29(19-23)38-3/h4-7,9-13,18-19,26-27H,8,14-17,20-22H2,1-3H3.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylcyclopropane-1-carboxamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylcyclopropane-1-carboxamide has a molecular weight of 534.65 g/mol, XLogP of 4.54, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 4021706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).