4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide

C27H29N3O3 — CID 42853358

About 4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide

4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide (PubChem CID 42853358) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
• PubChem CID: 42853358
• Molecular Formula: C27H29N3O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: 4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
• SMILES: Cc1ccc(C(=O)N(c2ccc(C)cc2)C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1
• InChI: InChI=1S/C27H29N3O3/c1-20-6-10-23(11-7-20)27(31)29(24-12-8-21(2)9-13-24)25-14-16-28(17-15-25)19-22-4-3-5-26(18-22)30(32)33/h3-13,18,25H,14-17,19H2,1-2H3
• InChIKey: AOWRWAQTNSZUNB-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 66.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
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 4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide?

The IUPAC name of 4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide (CID 42853358) is 4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide.

What is the SMILES notation for 4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide?

The canonical SMILES for 4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide is Cc1ccc(C(=O)N(c2ccc(C)cc2)C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1.

What is the InChIKey of 4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide?

The InChIKey is AOWRWAQTNSZUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-20-6-10-23(11-7-20)27(31)29(24-12-8-21(2)9-13-24)25-14-16-28(17-15-25)19-22-4-3-5-26(18-22)30(32)33/h3-13,18,25H,14-17,19H2,1-2H3.

What are the key properties of 4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide?

4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide has a molecular weight of 443.55 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 42853358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).