[4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone

C32H40N4O2 — CID 3008902

About [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone

[4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone (PubChem CID 3008902) has the molecular formula C32H40N4O2 and a molecular weight of 512.70 g/mol. Its IUPAC name is [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone
• PubChem CID: 3008902
• Molecular Formula: C32H40N4O2
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.32
• IUPAC Name: [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone
• SMILES: Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccccc3)CC2)CC1
• InChI: InChI=1S/C32H40N4O2/c1-25-14-21-36(38)26(2)30(25)31(37)33-22-17-32(3,18-23-33)34-19-15-29(16-20-34)35(28-12-8-5-9-13-28)24-27-10-6-4-7-11-27/h4-14,21,29H,15-20,22-24H2,1-3H3
• InChIKey: YFEPUDFZMYDTMF-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 53.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone?

The IUPAC name of [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone (CID 3008902) is [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone.

What is the SMILES notation for [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone?

The canonical SMILES for [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone is Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccccc3)CC2)CC1.

What is the InChIKey of [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone?

The InChIKey is YFEPUDFZMYDTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O2/c1-25-14-21-36(38)26(2)30(25)31(37)33-22-17-32(3,18-23-33)34-19-15-29(16-20-34)35(28-12-8-5-9-13-28)24-27-10-6-4-7-11-27/h4-14,21,29H,15-20,22-24H2,1-3H3.

What are the key properties of [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone?

[4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone has a molecular weight of 512.70 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone is sourced from PubChem (CID 3008902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).