N-[4-[2-[1-benzyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperidin-4-yl]ethyl]-4-methylcyclohexa-1,5-dien-1-yl]piperidin-1-amine

C44H61N3OSi — CID 69144950

About N-[4-[2-[1-benzyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperidin-4-yl]ethyl]-4-methylcyclohexa-1,5-dien-1-yl]piperidin-1-amine

N-[4-[2-[1-benzyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperidin-4-yl]ethyl]-4-methylcyclohexa-1,5-dien-1-yl]piperidin-1-amine (PubChem CID 69144950) has the molecular formula C44H61N3OSi and a molecular weight of 676.08 g/mol. Its IUPAC name is N-[4-[2-[1-benzyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperidin-4-yl]ethyl]-4-methylcyclohexa-1,5-dien-1-yl]piperidin-1-amine.

Molecular Properties

• Compound Name: N-[4-[2-[1-benzyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperidin-4-yl]ethyl]-4-methylcyclohexa-1,5-dien-1-yl]piperidin-1-amine
• PubChem CID: 69144950
• Molecular Formula: C44H61N3OSi
• Molecular Weight: 676.08 g/mol
• Exact Mass: 675.46
• IUPAC Name: N-[4-[2-[1-benzyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperidin-4-yl]ethyl]-4-methylcyclohexa-1,5-dien-1-yl]piperidin-1-amine
• SMILES: CC1(CCC2(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CCN(Cc3ccccc3)CC2)C=CC(NN2CCCCC2)=CC1
• InChI: InChI=1S/C44H61N3OSi/c1-42(2,3)49(40-19-11-6-12-20-40,41-21-13-7-14-22-41)48-36-31-44(29-34-46(35-30-44)37-38-17-9-5-10-18-38)28-27-43(4)25-23-39(24-26-43)45-47-32-15-8-16-33-47/h5-7,9-14,17-25,45H,8,15-16,26-37H2,1-4H3
• InChIKey: BBCSFAYCBPZGOX-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 27.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.08
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[1-benzyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperidin-4-yl]ethyl]-4-methylcyclohexa-1,5-dien-1-yl]piperidin-1-amine?

The IUPAC name of N-[4-[2-[1-benzyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperidin-4-yl]ethyl]-4-methylcyclohexa-1,5-dien-1-yl]piperidin-1-amine (CID 69144950) is N-[4-[2-[1-benzyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperidin-4-yl]ethyl]-4-methylcyclohexa-1,5-dien-1-yl]piperidin-1-amine.

What is the SMILES notation for N-[4-[2-[1-benzyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperidin-4-yl]ethyl]-4-methylcyclohexa-1,5-dien-1-yl]piperidin-1-amine?

The canonical SMILES for N-[4-[2-[1-benzyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperidin-4-yl]ethyl]-4-methylcyclohexa-1,5-dien-1-yl]piperidin-1-amine is CC1(CCC2(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CCN(Cc3ccccc3)CC2)C=CC(NN2CCCCC2)=CC1.

What is the InChIKey of N-[4-[2-[1-benzyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperidin-4-yl]ethyl]-4-methylcyclohexa-1,5-dien-1-yl]piperidin-1-amine?

The InChIKey is BBCSFAYCBPZGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H61N3OSi/c1-42(2,3)49(40-19-11-6-12-20-40,41-21-13-7-14-22-41)48-36-31-44(29-34-46(35-30-44)37-38-17-9-5-10-18-38)28-27-43(4)25-23-39(24-26-43)45-47-32-15-8-16-33-47/h5-7,9-14,17-25,45H,8,15-16,26-37H2,1-4H3.

What are the key properties of N-[4-[2-[1-benzyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperidin-4-yl]ethyl]-4-methylcyclohexa-1,5-dien-1-yl]piperidin-1-amine?

N-[4-[2-[1-benzyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperidin-4-yl]ethyl]-4-methylcyclohexa-1,5-dien-1-yl]piperidin-1-amine has a molecular weight of 676.08 g/mol, XLogP of 8.86, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[1-benzyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperidin-4-yl]ethyl]-4-methylcyclohexa-1,5-dien-1-yl]piperidin-1-amine is sourced from PubChem (CID 69144950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).