2-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide

C25H29ClN4O5 — CID 42706651

About 2-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide

2-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide (PubChem CID 42706651) has the molecular formula C25H29ClN4O5 and a molecular weight of 500.98 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide
• PubChem CID: 42706651
• Molecular Formula: C25H29ClN4O5
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.18
• IUPAC Name: 2-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide
• SMILES: Cc1ccc(C(=O)N2CCN(C(=O)C(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)CC2C)cc1
• InChI: InChI=1S/C25H29ClN4O5/c1-15(2)22(27-23(31)20-10-9-19(30(34)35)13-21(20)26)25(33)28-11-12-29(17(4)14-28)24(32)18-7-5-16(3)6-8-18/h5-10,13,15,17,22H,11-12,14H2,1-4H3,(H,27,31)
• InChIKey: WVIYHJOHGXFKGS-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 112.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide?

The IUPAC name of 2-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide (CID 42706651) is 2-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide is Cc1ccc(C(=O)N2CCN(C(=O)C(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)CC2C)cc1.

What is the InChIKey of 2-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide?

The InChIKey is WVIYHJOHGXFKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O5/c1-15(2)22(27-23(31)20-10-9-19(30(34)35)13-21(20)26)25(33)28-11-12-29(17(4)14-28)24(32)18-7-5-16(3)6-8-18/h5-10,13,15,17,22H,11-12,14H2,1-4H3,(H,27,31).

What are the key properties of 2-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide?

2-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide has a molecular weight of 500.98 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 42706651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).