N-(4-butylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride

C45H57Cl3N4O6 — CID 22558071

About N-(4-butylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride

N-(4-butylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride (PubChem CID 22558071) has the molecular formula C45H57Cl3N4O6 and a molecular weight of 856.33 g/mol. Its IUPAC name is N-(4-butylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride.

Molecular Properties

• Compound Name: N-(4-butylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
• PubChem CID: 22558071
• Molecular Formula: C45H57Cl3N4O6
• Molecular Weight: 856.33 g/mol
• Exact Mass: 854.33
• IUPAC Name: N-(4-butylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
• SMILES: CCCCc1ccc(N(Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)nc2)C2CCN(Cc3ccnc(-c4cc(OC)c(OC)c(OC)c4)c3)CC2)cc1.Cl.Cl.Cl
• InChI: InChI=1S/C45H54N4O6.3ClH/c1-8-9-10-31-11-14-36(15-12-31)49(30-33-13-16-38(47-28-33)34-24-40(50-2)44(54-6)41(25-34)51-3)37-18-21-48(22-19-37)29-32-17-20-46-39(23-32)35-26-42(52-4)45(55-7)43(27-35)53-5;;;/h11-17,20,23-28,37H,8-10,18-19,21-22,29-30H2,1-7H3;3*1H
• InChIKey: PYSIIDJQXKKDEM-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 87.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.33
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(4-butylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?

The IUPAC name of N-(4-butylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride (CID 22558071) is N-(4-butylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride.

What is the SMILES notation for N-(4-butylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?

The canonical SMILES for N-(4-butylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride is CCCCc1ccc(N(Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)nc2)C2CCN(Cc3ccnc(-c4cc(OC)c(OC)c(OC)c4)c3)CC2)cc1.Cl.Cl.Cl.

What is the InChIKey of N-(4-butylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?

The InChIKey is PYSIIDJQXKKDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N4O6.3ClH/c1-8-9-10-31-11-14-36(15-12-31)49(30-33-13-16-38(47-28-33)34-24-40(50-2)44(54-6)41(25-34)51-3)37-18-21-48(22-19-37)29-32-17-20-46-39(23-32)35-26-42(52-4)45(55-7)43(27-35)53-5;;;/h11-17,20,23-28,37H,8-10,18-19,21-22,29-30H2,1-7H3;3*1H.

What are the key properties of N-(4-butylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?

N-(4-butylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride has a molecular weight of 856.33 g/mol, XLogP of 10.14, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride is sourced from PubChem (CID 22558071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).