N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide

C25H25Cl2N3O3 — CID 4661077

About N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide

N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 4661077) has the molecular formula C25H25Cl2N3O3 and a molecular weight of 486.40 g/mol. Its IUPAC name is N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 4661077
• Molecular Formula: C25H25Cl2N3O3
• Molecular Weight: 486.40 g/mol
• Exact Mass: 485.13
• IUPAC Name: N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: C=CCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)o1)C(=O)Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C25H25Cl2N3O3/c1-3-14-29(25(32)28-24-21(26)10-7-11-22(24)27)17-23(31)30(15-19-8-5-4-6-9-19)16-20-13-12-18(2)33-20/h3-13H,1,14-17H2,2H3,(H,28,32)
• InChIKey: DEAVHILMRBZHTJ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.40
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The IUPAC name of N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 4661077) is N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

What is the SMILES notation for N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The canonical SMILES for N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)o1)C(=O)Nc1c(Cl)cccc1Cl.

What is the InChIKey of N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The InChIKey is DEAVHILMRBZHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3/c1-3-14-29(25(32)28-24-21(26)10-7-11-22(24)27)17-23(31)30(15-19-8-5-4-6-9-19)16-20-13-12-18(2)33-20/h3-13H,1,14-17H2,2H3,(H,28,32).

What are the key properties of N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 486.40 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 4661077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).