tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(1-methylbenzimidazol-4-yl)methoxy]piperidine-1-carboxylate

C36H45N3O6 — CID 68505774

About tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(1-methylbenzimidazol-4-yl)methoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(1-methylbenzimidazol-4-yl)methoxy]piperidine-1-carboxylate (PubChem CID 68505774) has the molecular formula C36H45N3O6 and a molecular weight of 615.77 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(1-methylbenzimidazol-4-yl)methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(1-methylbenzimidazol-4-yl)methoxy]piperidine-1-carboxylate
• PubChem CID: 68505774
• Molecular Formula: C36H45N3O6
• Molecular Weight: 615.77 g/mol
• Exact Mass: 615.33
• IUPAC Name: tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(1-methylbenzimidazol-4-yl)methoxy]piperidine-1-carboxylate
• SMILES: COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2OCc2cccc3c2ncn3C)cc1
• InChI: InChI=1S/C36H45N3O6/c1-36(2,3)45-35(40)39-19-18-30(33(22-39)44-24-28-11-8-12-31-34(28)37-25-38(31)4)26-14-16-29(17-15-26)43-21-9-20-42-23-27-10-6-7-13-32(27)41-5/h6-8,10-17,25,30,33H,9,18-24H2,1-5H3
• InChIKey: ZYURJSPZQYOPMT-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 84.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(1-methylbenzimidazol-4-yl)methoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(1-methylbenzimidazol-4-yl)methoxy]piperidine-1-carboxylate (CID 68505774) is tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(1-methylbenzimidazol-4-yl)methoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(1-methylbenzimidazol-4-yl)methoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(1-methylbenzimidazol-4-yl)methoxy]piperidine-1-carboxylate is COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2OCc2cccc3c2ncn3C)cc1.

What is the InChIKey of tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(1-methylbenzimidazol-4-yl)methoxy]piperidine-1-carboxylate?

The InChIKey is ZYURJSPZQYOPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O6/c1-36(2,3)45-35(40)39-19-18-30(33(22-39)44-24-28-11-8-12-31-34(28)37-25-38(31)4)26-14-16-29(17-15-26)43-21-9-20-42-23-27-10-6-7-13-32(27)41-5/h6-8,10-17,25,30,33H,9,18-24H2,1-5H3.

What are the key properties of tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(1-methylbenzimidazol-4-yl)methoxy]piperidine-1-carboxylate?

tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(1-methylbenzimidazol-4-yl)methoxy]piperidine-1-carboxylate has a molecular weight of 615.77 g/mol, XLogP of 6.88, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(1-methylbenzimidazol-4-yl)methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68505774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).