5-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline

C27H50N4O3Si — CID 169222813

About 5-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline

5-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline (PubChem CID 169222813) has the molecular formula C27H50N4O3Si and a molecular weight of 506.81 g/mol. Its IUPAC name is 5-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline.

Molecular Properties

• Compound Name: 5-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline
• PubChem CID: 169222813
• Molecular Formula: C27H50N4O3Si
• Molecular Weight: 506.81 g/mol
• Exact Mass: 506.37
• IUPAC Name: 5-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(OCCCCO[Si](C)(C)C(C)(C)C)cc1N
• InChI: InChI=1S/C27H50N4O3Si/c1-27(2,3)35(6,7)34-19-9-8-18-33-26-20-23(28)25(32-5)21-24(26)31-12-10-22(11-13-31)30-16-14-29(4)15-17-30/h20-22H,8-19,28H2,1-7H3
• InChIKey: UIVKLTNTLKFWAQ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 63.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.81
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline?

The IUPAC name of 5-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline (CID 169222813) is 5-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline.

What is the SMILES notation for 5-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline?

The canonical SMILES for 5-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(OCCCCO[Si](C)(C)C(C)(C)C)cc1N.

What is the InChIKey of 5-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline?

The InChIKey is UIVKLTNTLKFWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N4O3Si/c1-27(2,3)35(6,7)34-19-9-8-18-33-26-20-23(28)25(32-5)21-24(26)31-12-10-22(11-13-31)30-16-14-29(4)15-17-30/h20-22H,8-19,28H2,1-7H3.

What are the key properties of 5-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline?

5-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline has a molecular weight of 506.81 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline is sourced from PubChem (CID 169222813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).