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

C29H36FN3O4 — CID 5101198

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

2-[(3,4-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 5101198) has the molecular formula C29H36FN3O4 and a molecular weight of 509.62 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3,4-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 5101198
• Molecular Formula: C29H36FN3O4
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.27
• IUPAC Name: 2-[(3,4-dimethylphenyl)carbamoyl-(3-ethoxypropyl)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)Nc1ccc(C)c(C)c1
• InChI: InChI=1S/C29H36FN3O4/c1-5-36-16-6-15-32(29(35)31-26-13-7-21(2)22(3)17-26)20-28(34)33(19-27-14-8-23(4)37-27)18-24-9-11-25(30)12-10-24/h7-14,17H,5-6,15-16,18-20H2,1-4H3,(H,31,35)
• InChIKey: WRHALHLAZAIVEW-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 75.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	5.83
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-[(3,4-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The IUPAC name of 2-[(3,4-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 5101198) is 2-[(3,4-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

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

The canonical SMILES for 2-[(3,4-dimethylphenyl)carbamoyl-(3-ethoxypropyl)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)Nc1ccc(C)c(C)c1.

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

The InChIKey is WRHALHLAZAIVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O4/c1-5-36-16-6-15-32(29(35)31-26-13-7-21(2)22(3)17-26)20-28(34)33(19-27-14-8-23(4)37-27)18-24-9-11-25(30)12-10-24/h7-14,17H,5-6,15-16,18-20H2,1-4H3,(H,31,35).

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

2-[(3,4-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 509.62 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 5101198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).