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

C42H48N4 — CID 21352563

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

N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine (PubChem CID 21352563) has the molecular formula C42H48N4 and a molecular weight of 608.87 g/mol. Its IUPAC name is N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
• PubChem CID: 21352563
• Molecular Formula: C42H48N4
• Molecular Weight: 608.87 g/mol
• Exact Mass: 608.39
• IUPAC Name: N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
• SMILES: Cc1ccc(N(Cc2ccnc(-c3cc(C)c(C)c(C)c3)c2)C2CCN(Cc3cncc(-c4cc(C)c(C)c(C)c4)c3)CC2)cc1
• InChI: InChI=1S/C42H48N4/c1-28-8-10-40(11-9-28)46(27-35-12-15-44-42(23-35)38-20-31(4)34(7)32(5)21-38)41-13-16-45(17-14-41)26-36-22-39(25-43-24-36)37-18-29(2)33(6)30(3)19-37/h8-12,15,18-25,41H,13-14,16-17,26-27H2,1-7H3
• InChIKey: LKLGSWCZAWJHON-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.87
LogP ≤ 5	9.64
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-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine?

The IUPAC name of N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine (CID 21352563) is N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

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

The canonical SMILES for N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine is Cc1ccc(N(Cc2ccnc(-c3cc(C)c(C)c(C)c3)c2)C2CCN(Cc3cncc(-c4cc(C)c(C)c(C)c4)c3)CC2)cc1.

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

The InChIKey is LKLGSWCZAWJHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4/c1-28-8-10-40(11-9-28)46(27-35-12-15-44-42(23-35)38-20-31(4)34(7)32(5)21-38)41-13-16-45(17-14-41)26-36-22-39(25-43-24-36)37-18-29(2)33(6)30(3)19-37/h8-12,15,18-25,41H,13-14,16-17,26-27H2,1-7H3.

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

N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 608.87 g/mol, XLogP of 9.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 21352563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).