N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide

C29H37N3O7 — CID 3984362

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide (PubChem CID 3984362) has the molecular formula C29H37N3O7 and a molecular weight of 539.63 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
• PubChem CID: 3984362
• Molecular Formula: C29H37N3O7
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.26
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
• SMILES: COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C29H37N3O7/c1-35-17-8-15-32(29(34)30-24-10-5-6-11-25(24)36-2)21-28(33)31(20-23-9-7-18-39-23)16-14-22-12-13-26(37-3)27(19-22)38-4/h5-7,9-13,18-19H,8,14-17,20-21H2,1-4H3,(H,30,34)
• InChIKey: JICVQPQKYQNSIU-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 102.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide (CID 3984362) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide is COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)Nc1ccccc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?

The InChIKey is JICVQPQKYQNSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O7/c1-35-17-8-15-32(29(34)30-24-10-5-6-11-25(24)36-2)21-28(33)31(20-23-9-7-18-39-23)16-14-22-12-13-26(37-3)27(19-22)38-4/h5-7,9-13,18-19H,8,14-17,20-21H2,1-4H3,(H,30,34).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide has a molecular weight of 539.63 g/mol, XLogP of 4.45, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide is sourced from PubChem (CID 3984362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).