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

C43H50N4 — CID 21352412

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

N-(3,5-dimethylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 21352412) has the molecular formula C43H50N4 and a molecular weight of 622.90 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
• PubChem CID: 21352412
• Molecular Formula: C43H50N4
• Molecular Weight: 622.90 g/mol
• Exact Mass: 622.40
• IUPAC Name: N-(3,5-dimethylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
• SMILES: Cc1cc(C)cc(N(Cc2cccnc2-c2cc(C)c(C)c(C)c2)C2CCN(Cc3ccnc(-c4cc(C)c(C)c(C)c4)c3)CC2)c1
• InChI: InChI=1S/C43H50N4/c1-28-18-29(2)20-41(19-28)47(27-37-10-9-14-45-43(37)39-23-32(5)35(8)33(6)24-39)40-12-16-46(17-13-40)26-36-11-15-44-42(25-36)38-21-30(3)34(7)31(4)22-38/h9-11,14-15,18-25,40H,12-13,16-17,26-27H2,1-8H3
• InChIKey: WWOSNAXQOMZVMK-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.90
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 21352412) is N-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine is Cc1cc(C)cc(N(Cc2cccnc2-c2cc(C)c(C)c(C)c2)C2CCN(Cc3ccnc(-c4cc(C)c(C)c(C)c4)c3)CC2)c1.

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

The InChIKey is WWOSNAXQOMZVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N4/c1-28-18-29(2)20-41(19-28)47(27-37-10-9-14-45-43(37)39-23-32(5)35(8)33(6)24-39)40-12-16-46(17-13-40)26-36-11-15-44-42(25-36)38-21-30(3)34(7)31(4)22-38/h9-11,14-15,18-25,40H,12-13,16-17,26-27H2,1-8H3.

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

N-(3,5-dimethylphenyl)-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 622.90 g/mol, XLogP of 9.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-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 21352412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).