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

C45H54N4 — CID 21352436

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

N-(4-butylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 21352436) has the molecular formula C45H54N4 and a molecular weight of 650.96 g/mol. Its IUPAC name is N-(4-butylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-(4-butylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
• PubChem CID: 21352436
• Molecular Formula: C45H54N4
• Molecular Weight: 650.96 g/mol
• Exact Mass: 650.43
• IUPAC Name: N-(4-butylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
• SMILES: CCCCc1ccc(N(Cc2cccnc2-c2cc(C)c(C)c(C)c2)C2CCN(Cc3ccnc(-c4cc(C)c(C)c(C)c4)c3)CC2)cc1
• InChI: InChI=1S/C45H54N4/c1-8-9-11-37-13-15-42(16-14-37)49(30-39-12-10-20-47-45(39)41-26-33(4)36(7)34(5)27-41)43-18-22-48(23-19-43)29-38-17-21-46-44(28-38)40-24-31(2)35(6)32(3)25-40/h10,12-17,20-21,24-28,43H,8-9,11,18-19,22-23,29-30H2,1-7H3
• InChIKey: XKDIPXKVOTZQCP-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.96
LogP ≤ 5	10.67
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-(4-butylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine?

The IUPAC name of N-(4-butylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 21352436) is N-(4-butylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

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

The canonical SMILES for N-(4-butylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine is CCCCc1ccc(N(Cc2cccnc2-c2cc(C)c(C)c(C)c2)C2CCN(Cc3ccnc(-c4cc(C)c(C)c(C)c4)c3)CC2)cc1.

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

The InChIKey is XKDIPXKVOTZQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N4/c1-8-9-11-37-13-15-42(16-14-37)49(30-39-12-10-20-47-45(39)41-26-33(4)36(7)34(5)27-41)43-18-22-48(23-19-43)29-38-17-21-46-44(28-38)40-24-31(2)35(6)32(3)25-40/h10,12-17,20-21,24-28,43H,8-9,11,18-19,22-23,29-30H2,1-7H3.

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

N-(4-butylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 650.96 g/mol, XLogP of 10.67, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 21352436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).