N-(4-butoxyphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine

C45H54N4O — CID 20765914

About N-(4-butoxyphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine

N-(4-butoxyphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine (PubChem CID 20765914) has the molecular formula C45H54N4O and a molecular weight of 666.95 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-(4-butoxyphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
• PubChem CID: 20765914
• Molecular Formula: C45H54N4O
• Molecular Weight: 666.95 g/mol
• Exact Mass: 666.43
• IUPAC Name: N-(4-butoxyphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
• SMILES: CCCCOc1ccc(N(Cc2cncc(-c3cc(C)c(C)c(C)c3)c2)C2CCN(Cc3ccnc(-c4cc(C)c(C)c(C)c4)c3)CC2)cc1
• InChI: InChI=1S/C45H54N4O/c1-8-9-20-50-44-12-10-42(11-13-44)49(30-38-25-41(28-46-27-38)39-21-31(2)35(6)32(3)22-39)43-15-18-48(19-16-43)29-37-14-17-47-45(26-37)40-23-33(4)36(7)34(5)24-40/h10-14,17,21-28,43H,8-9,15-16,18-20,29-30H2,1-7H3
• InChIKey: OHAAJNKCZGHKCY-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 41.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.95
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(4-butoxyphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine (CID 20765914) is N-(4-butoxyphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

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

The canonical SMILES for N-(4-butoxyphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine is CCCCOc1ccc(N(Cc2cncc(-c3cc(C)c(C)c(C)c3)c2)C2CCN(Cc3ccnc(-c4cc(C)c(C)c(C)c4)c3)CC2)cc1.

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

The InChIKey is OHAAJNKCZGHKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N4O/c1-8-9-20-50-44-12-10-42(11-13-44)49(30-38-25-41(28-46-27-38)39-21-31(2)35(6)32(3)22-39)43-15-18-48(19-16-43)29-37-14-17-47-45(26-37)40-23-33(4)36(7)34(5)24-40/h10-14,17,21-28,43H,8-9,15-16,18-20,29-30H2,1-7H3.

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

N-(4-butoxyphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 666.95 g/mol, XLogP of 10.51, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butoxyphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 20765914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).