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

C51H66N4O2 — CID 142217948

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

N-(4-butylphenyl)-N-[[2-(3-methoxy-4,5-dipropylphenyl)-3-pyridinyl]methyl]-1-[[2-(3-methoxy-4-methyl-5-propylphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 142217948) has the molecular formula C51H66N4O2 and a molecular weight of 767.11 g/mol. Its IUPAC name is N-(4-butylphenyl)-N-[[2-(3-methoxy-4,5-dipropylphenyl)-3-pyridinyl]methyl]-1-[[2-(3-methoxy-4-methyl-5-propylphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-(4-butylphenyl)-N-[[2-(3-methoxy-4,5-dipropylphenyl)-3-pyridinyl]methyl]-1-[[2-(3-methoxy-4-methyl-5-propylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
• PubChem CID: 142217948
• Molecular Formula: C51H66N4O2
• Molecular Weight: 767.11 g/mol
• Exact Mass: 766.52
• IUPAC Name: N-(4-butylphenyl)-N-[[2-(3-methoxy-4,5-dipropylphenyl)-3-pyridinyl]methyl]-1-[[2-(3-methoxy-4-methyl-5-propylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
• SMILES: CCCCc1ccc(N(Cc2cccnc2-c2cc(CCC)c(CCC)c(OC)c2)C2CCN(Cc3ccnc(-c4cc(CCC)c(C)c(OC)c4)c3)CC2)cc1
• InChI: InChI=1S/C51H66N4O2/c1-8-12-17-38-19-21-45(22-20-38)55(36-42-18-13-26-53-51(42)44-32-41(15-10-3)47(16-11-4)50(34-44)57-7)46-24-28-54(29-25-46)35-39-23-27-52-48(30-39)43-31-40(14-9-2)37(5)49(33-43)56-6/h13,18-23,26-27,30-34,46H,8-12,14-17,24-25,28-29,35-36H2,1-7H3
• InChIKey: WWFYTJQUVPBNHR-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 50.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.11
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-methoxy-4,5-dipropylphenyl)-3-pyridinyl]methyl]-1-[[2-(3-methoxy-4-methyl-5-propylphenyl)-4-pyridinyl]methyl]piperidin-4-amine?

The IUPAC name of N-(4-butylphenyl)-N-[[2-(3-methoxy-4,5-dipropylphenyl)-3-pyridinyl]methyl]-1-[[2-(3-methoxy-4-methyl-5-propylphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 142217948) is N-(4-butylphenyl)-N-[[2-(3-methoxy-4,5-dipropylphenyl)-3-pyridinyl]methyl]-1-[[2-(3-methoxy-4-methyl-5-propylphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

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

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

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

The InChIKey is WWFYTJQUVPBNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66N4O2/c1-8-12-17-38-19-21-45(22-20-38)55(36-42-18-13-26-53-51(42)44-32-41(15-10-3)47(16-11-4)50(34-44)57-7)46-24-28-54(29-25-46)35-39-23-27-52-48(30-39)43-31-40(14-9-2)37(5)49(33-43)56-6/h13,18-23,26-27,30-34,46H,8-12,14-17,24-25,28-29,35-36H2,1-7H3.

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

N-(4-butylphenyl)-N-[[2-(3-methoxy-4,5-dipropylphenyl)-3-pyridinyl]methyl]-1-[[2-(3-methoxy-4-methyl-5-propylphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 767.11 g/mol, XLogP of 12.01, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butylphenyl)-N-[[2-(3-methoxy-4,5-dipropylphenyl)-3-pyridinyl]methyl]-1-[[2-(3-methoxy-4-methyl-5-propylphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 142217948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).