tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[N-(3-methoxypropyl)anilino]-2-oxoethoxy]piperidine-1-carboxylate

C39H52N2O8 — CID 68503007

About tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[N-(3-methoxypropyl)anilino]-2-oxoethoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[N-(3-methoxypropyl)anilino]-2-oxoethoxy]piperidine-1-carboxylate (PubChem CID 68503007) has the molecular formula C39H52N2O8 and a molecular weight of 676.85 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[N-(3-methoxypropyl)anilino]-2-oxoethoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[N-(3-methoxypropyl)anilino]-2-oxoethoxy]piperidine-1-carboxylate
• PubChem CID: 68503007
• Molecular Formula: C39H52N2O8
• Molecular Weight: 676.85 g/mol
• Exact Mass: 676.37
• IUPAC Name: tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[N-(3-methoxypropyl)anilino]-2-oxoethoxy]piperidine-1-carboxylate
• SMILES: COCCCN(C(=O)COC1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1)c1ccccc1
• InChI: InChI=1S/C39H52N2O8/c1-39(2,3)49-38(43)40-23-21-34(36(27-40)48-29-37(42)41(22-11-24-44-4)32-14-7-6-8-15-32)30-17-19-33(20-18-30)47-26-12-25-46-28-31-13-9-10-16-35(31)45-5/h6-10,13-20,34,36H,11-12,21-29H2,1-5H3
• InChIKey: UWHYCUJYXSXCFK-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 96.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.85
LogP ≤ 5	6.86
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-[2-[N-(3-methoxypropyl)anilino]-2-oxoethoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[N-(3-methoxypropyl)anilino]-2-oxoethoxy]piperidine-1-carboxylate (CID 68503007) is tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[N-(3-methoxypropyl)anilino]-2-oxoethoxy]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[N-(3-methoxypropyl)anilino]-2-oxoethoxy]piperidine-1-carboxylate is COCCCN(C(=O)COC1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1)c1ccccc1.

What is the InChIKey of tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[N-(3-methoxypropyl)anilino]-2-oxoethoxy]piperidine-1-carboxylate?

The InChIKey is UWHYCUJYXSXCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N2O8/c1-39(2,3)49-38(43)40-23-21-34(36(27-40)48-29-37(42)41(22-11-24-44-4)32-14-7-6-8-15-32)30-17-19-33(20-18-30)47-26-12-25-46-28-31-13-9-10-16-35(31)45-5/h6-10,13-20,34,36H,11-12,21-29H2,1-5H3.

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

tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[N-(3-methoxypropyl)anilino]-2-oxoethoxy]piperidine-1-carboxylate has a molecular weight of 676.85 g/mol, XLogP of 6.86, 17 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-[2-[N-(3-methoxypropyl)anilino]-2-oxoethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68503007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).