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

C27H27Cl2N3O6 — CID 132628617

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

2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132628617) has the molecular formula C27H27Cl2N3O6 and a molecular weight of 560.43 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
• PubChem CID: 132628617
• Molecular Formula: C27H27Cl2N3O6
• Molecular Weight: 560.43 g/mol
• Exact Mass: 559.13
• IUPAC Name: 2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
• InChI: InChI=1S/C27H27Cl2N3O6/c1-3-30-27(34)24(13-18-7-5-4-6-8-18)31(16-19-9-10-20(28)14-22(19)29)26(33)17-38-21-11-12-23(32(35)36)25(15-21)37-2/h4-12,14-15,24H,3,13,16-17H2,1-2H3,(H,30,34)
• InChIKey: SSPQVKACSVQSBD-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.43
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide?

The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132628617) is 2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide.

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

The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1.

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

The InChIKey is SSPQVKACSVQSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O6/c1-3-30-27(34)24(13-18-7-5-4-6-8-18)31(16-19-9-10-20(28)14-22(19)29)26(33)17-38-21-11-12-23(32(35)36)25(15-21)37-2/h4-12,14-15,24H,3,13,16-17H2,1-2H3,(H,30,34).

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

2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 560.43 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132628617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).