[3-butyl-4-[[5-[(4-nitrophenyl)methyl]-1H-imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone

C30H33N5O3 — CID 57273898

About [3-butyl-4-[[5-[(4-nitrophenyl)methyl]-1H-imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone

[3-butyl-4-[[5-[(4-nitrophenyl)methyl]-1H-imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 57273898) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is [3-butyl-4-[[5-[(4-nitrophenyl)methyl]-1H-imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

• Compound Name: [3-butyl-4-[[5-[(4-nitrophenyl)methyl]-1H-imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
• PubChem CID: 57273898
• Molecular Formula: C30H33N5O3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.26
• IUPAC Name: [3-butyl-4-[[5-[(4-nitrophenyl)methyl]-1H-imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
• SMILES: CCCCC1CN(C(=O)c2cccc3ccccc23)CCN1Cc1ncc(Cc2ccc([N+](=O)[O-])cc2)[nH]1
• InChI: InChI=1S/C30H33N5O3/c1-2-3-9-26-20-34(30(36)28-11-6-8-23-7-4-5-10-27(23)28)17-16-33(26)21-29-31-19-24(32-29)18-22-12-14-25(15-13-22)35(37)38/h4-8,10-15,19,26H,2-3,9,16-18,20-21H2,1H3,(H,31,32)
• InChIKey: WXYNYOKWGQNSJA-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 95.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	5.58
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 [3-butyl-4-[[5-[(4-nitrophenyl)methyl]-1H-imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone?

The IUPAC name of [3-butyl-4-[[5-[(4-nitrophenyl)methyl]-1H-imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone (CID 57273898) is [3-butyl-4-[[5-[(4-nitrophenyl)methyl]-1H-imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone.

What is the SMILES notation for [3-butyl-4-[[5-[(4-nitrophenyl)methyl]-1H-imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone?

The canonical SMILES for [3-butyl-4-[[5-[(4-nitrophenyl)methyl]-1H-imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone is CCCCC1CN(C(=O)c2cccc3ccccc23)CCN1Cc1ncc(Cc2ccc([N+](=O)[O-])cc2)[nH]1.

What is the InChIKey of [3-butyl-4-[[5-[(4-nitrophenyl)methyl]-1H-imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone?

The InChIKey is WXYNYOKWGQNSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-2-3-9-26-20-34(30(36)28-11-6-8-23-7-4-5-10-27(23)28)17-16-33(26)21-29-31-19-24(32-29)18-22-12-14-25(15-13-22)35(37)38/h4-8,10-15,19,26H,2-3,9,16-18,20-21H2,1H3,(H,31,32).

What are the key properties of [3-butyl-4-[[5-[(4-nitrophenyl)methyl]-1H-imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone?

[3-butyl-4-[[5-[(4-nitrophenyl)methyl]-1H-imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 511.63 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-4-[[5-[(4-nitrophenyl)methyl]-1H-imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 57273898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).