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

C28H34FN3O6 — CID 3494114

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)acetamide (PubChem CID 3494114) has the molecular formula C28H34FN3O6 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 3494114
• Molecular Formula: C28H34FN3O6
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.24
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)acetamide
• SMILES: COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C28H34FN3O6/c1-35-15-6-13-32(28(34)30-23-8-4-7-22(29)18-23)20-27(33)31(19-24-9-5-16-38-24)14-12-21-10-11-25(36-2)26(17-21)37-3/h4-5,7-11,16-18H,6,12-15,19-20H2,1-3H3,(H,30,34)
• InChIKey: SACZMMGZRKEVND-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 93.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
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-(3,4-dimethoxyphenyl)ethyl]-2-[(3-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)acetamide (CID 3494114) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)acetamide.

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

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)acetamide is COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)Nc1cccc(F)c1.

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

The InChIKey is SACZMMGZRKEVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O6/c1-35-15-6-13-32(28(34)30-23-8-4-7-22(29)18-23)20-27(33)31(19-24-9-5-16-38-24)14-12-21-10-11-25(36-2)26(17-21)37-3/h4-5,7-11,16-18H,6,12-15,19-20H2,1-3H3,(H,30,34).

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 527.59 g/mol, XLogP of 4.58, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3494114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).