2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide

C26H25Cl2N3O4 — CID 132621293

About 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132621293) has the molecular formula C26H25Cl2N3O4 and a molecular weight of 514.41 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
• PubChem CID: 132621293
• Molecular Formula: C26H25Cl2N3O4
• Molecular Weight: 514.41 g/mol
• Exact Mass: 513.12
• IUPAC Name: 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H25Cl2N3O4/c1-2-29-26(33)24(14-18-8-4-3-5-9-18)30(17-20-12-13-21(27)16-22(20)28)25(32)15-19-10-6-7-11-23(19)31(34)35/h3-13,16,24H,2,14-15,17H2,1H3,(H,29,33)
• InChIKey: UUIXIMWAIQHFEQ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide?

The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132621293) is 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide?

The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-].

What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide?

The InChIKey is UUIXIMWAIQHFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O4/c1-2-29-26(33)24(14-18-8-4-3-5-9-18)30(17-20-12-13-21(27)16-22(20)28)25(32)15-19-10-6-7-11-23(19)31(34)35/h3-13,16,24H,2,14-15,17H2,1H3,(H,29,33).

What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide?

2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 514.41 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132621293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).