2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide

C28H34FN3O4 — CID 3287374

About 2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide

2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 3287374) has the molecular formula C28H34FN3O4 and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 3287374
• Molecular Formula: C28H34FN3O4
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.25
• IUPAC Name: 2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: CCOCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)o1)C(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C28H34FN3O4/c1-4-35-16-6-15-31(28(34)30-25-8-5-7-21(2)17-25)20-27(33)32(19-26-14-9-22(3)36-26)18-23-10-12-24(29)13-11-23/h5,7-14,17H,4,6,15-16,18-20H2,1-3H3,(H,30,34)
• InChIKey: KBQCPYJYPITYOZ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 75.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The IUPAC name of 2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 3287374) is 2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The canonical SMILES for 2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is CCOCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)o1)C(=O)Nc1cccc(C)c1.

What is the InChIKey of 2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The InChIKey is KBQCPYJYPITYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O4/c1-4-35-16-6-15-31(28(34)30-25-8-5-7-21(2)17-25)20-27(33)32(19-26-14-9-22(3)36-26)18-23-10-12-24(29)13-11-23/h5,7-14,17H,4,6,15-16,18-20H2,1-3H3,(H,30,34).

What are the key properties of 2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 495.60 g/mol, XLogP of 5.53, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 3287374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).