N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide

C24H27Cl2N3O4 — CID 132618279

About N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide (PubChem CID 132618279) has the molecular formula C24H27Cl2N3O4 and a molecular weight of 492.40 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
• PubChem CID: 132618279
• Molecular Formula: C24H27Cl2N3O4
• Molecular Weight: 492.40 g/mol
• Exact Mass: 491.14
• IUPAC Name: N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
• SMILES: CC(C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H27Cl2N3O4/c1-16(24(31)27-18-9-3-2-4-10-18)28(15-19-20(25)11-7-12-21(19)26)23(30)14-17-8-5-6-13-22(17)29(32)33/h5-8,11-13,16,18H,2-4,9-10,14-15H2,1H3,(H,27,31)
• InChIKey: VPKATHOOARWANZ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.40
LogP ≤ 5	5.31
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 N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide?

The IUPAC name of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide (CID 132618279) is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide.

What is the SMILES notation for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide?

The canonical SMILES for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide is CC(C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-].

What is the InChIKey of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide?

The InChIKey is VPKATHOOARWANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O4/c1-16(24(31)27-18-9-3-2-4-10-18)28(15-19-20(25)11-7-12-21(19)26)23(30)14-17-8-5-6-13-22(17)29(32)33/h5-8,11-13,16,18H,2-4,9-10,14-15H2,1H3,(H,27,31).

What are the key properties of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide?

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide has a molecular weight of 492.40 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide is sourced from PubChem (CID 132618279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).