N-[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride

C41H49Cl3N4 — CID 162040484

About N-[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride

N-[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride (PubChem CID 162040484) has the molecular formula C41H49Cl3N4 and a molecular weight of 704.23 g/mol. Its IUPAC name is N-[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride.

Molecular Properties

• Compound Name: N-[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
• PubChem CID: 162040484
• Molecular Formula: C41H49Cl3N4
• Molecular Weight: 704.23 g/mol
• Exact Mass: 702.30
• IUPAC Name: N-[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
• SMILES: Cc1ccc(N(Cc2ccnc(-c3ccc(C)c(C)c3)c2)C2CCN(Cc3ccnc(-c4cc(C)c(C)c(C)c4)c3)CC2)cc1.Cl.Cl.Cl
• InChI: InChI=1S/C41H46N4.3ClH/c1-28-7-11-38(12-8-28)45(27-35-14-18-42-40(25-35)36-10-9-29(2)30(3)21-36)39-15-19-44(20-16-39)26-34-13-17-43-41(24-34)37-22-31(4)33(6)32(5)23-37;;;/h7-14,17-18,21-25,39H,15-16,19-20,26-27H2,1-6H3;3*1H
• InChIKey: ZNTNBOXYAIEOFY-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.23
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?

The IUPAC name of N-[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride (CID 162040484) is N-[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride.

What is the SMILES notation for N-[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?

The canonical SMILES for N-[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride is Cc1ccc(N(Cc2ccnc(-c3ccc(C)c(C)c3)c2)C2CCN(Cc3ccnc(-c4cc(C)c(C)c(C)c4)c3)CC2)cc1.Cl.Cl.Cl.

What is the InChIKey of N-[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?

The InChIKey is ZNTNBOXYAIEOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N4.3ClH/c1-28-7-11-38(12-8-28)45(27-35-14-18-42-40(25-35)36-10-9-29(2)30(3)21-36)39-15-19-44(20-16-39)26-34-13-17-43-41(24-34)37-22-31(4)33(6)32(5)23-37;;;/h7-14,17-18,21-25,39H,15-16,19-20,26-27H2,1-6H3;3*1H.

What are the key properties of N-[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?

N-[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride has a molecular weight of 704.23 g/mol, XLogP of 10.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride is sourced from PubChem (CID 162040484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).