4-(4-methylpiperidin-1-yl)-3-nitro-N-[3-(pentanoylamino)phenyl]benzamide

C24H30N4O4 — CID 17314099

About 4-(4-methylpiperidin-1-yl)-3-nitro-N-[3-(pentanoylamino)phenyl]benzamide

4-(4-methylpiperidin-1-yl)-3-nitro-N-[3-(pentanoylamino)phenyl]benzamide (PubChem CID 17314099) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-(4-methylpiperidin-1-yl)-3-nitro-N-[3-(pentanoylamino)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(4-methylpiperidin-1-yl)-3-nitro-N-[3-(pentanoylamino)phenyl]benzamide
• PubChem CID: 17314099
• Molecular Formula: C24H30N4O4
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.23
• IUPAC Name: 4-(4-methylpiperidin-1-yl)-3-nitro-N-[3-(pentanoylamino)phenyl]benzamide
• SMILES: CCCCC(=O)Nc1cccc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C24H30N4O4/c1-3-4-8-23(29)25-19-6-5-7-20(16-19)26-24(30)18-9-10-21(22(15-18)28(31)32)27-13-11-17(2)12-14-27/h5-7,9-10,15-17H,3-4,8,11-14H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: NGOLKLQATTXXKN-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 104.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
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 4-(4-methylpiperidin-1-yl)-3-nitro-N-[3-(pentanoylamino)phenyl]benzamide?

The IUPAC name of 4-(4-methylpiperidin-1-yl)-3-nitro-N-[3-(pentanoylamino)phenyl]benzamide (CID 17314099) is 4-(4-methylpiperidin-1-yl)-3-nitro-N-[3-(pentanoylamino)phenyl]benzamide.

What is the SMILES notation for 4-(4-methylpiperidin-1-yl)-3-nitro-N-[3-(pentanoylamino)phenyl]benzamide?

The canonical SMILES for 4-(4-methylpiperidin-1-yl)-3-nitro-N-[3-(pentanoylamino)phenyl]benzamide is CCCCC(=O)Nc1cccc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1.

What is the InChIKey of 4-(4-methylpiperidin-1-yl)-3-nitro-N-[3-(pentanoylamino)phenyl]benzamide?

The InChIKey is NGOLKLQATTXXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-3-4-8-23(29)25-19-6-5-7-20(16-19)26-24(30)18-9-10-21(22(15-18)28(31)32)27-13-11-17(2)12-14-27/h5-7,9-10,15-17H,3-4,8,11-14H2,1-2H3,(H,25,29)(H,26,30).

What are the key properties of 4-(4-methylpiperidin-1-yl)-3-nitro-N-[3-(pentanoylamino)phenyl]benzamide?

4-(4-methylpiperidin-1-yl)-3-nitro-N-[3-(pentanoylamino)phenyl]benzamide has a molecular weight of 438.53 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylpiperidin-1-yl)-3-nitro-N-[3-(pentanoylamino)phenyl]benzamide is sourced from PubChem (CID 17314099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).