tert-butyl 4-[2-(4-methoxy-4-oxobutoxy)-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]piperidine-1-carboxylate

C37H46N4O8 — CID 142076366

About tert-butyl 4-[2-(4-methoxy-4-oxobutoxy)-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[2-(4-methoxy-4-oxobutoxy)-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]piperidine-1-carboxylate (PubChem CID 142076366) has the molecular formula C37H46N4O8 and a molecular weight of 674.80 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-methoxy-4-oxobutoxy)-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(4-methoxy-4-oxobutoxy)-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]piperidine-1-carboxylate
• PubChem CID: 142076366
• Molecular Formula: C37H46N4O8
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.33
• IUPAC Name: tert-butyl 4-[2-(4-methoxy-4-oxobutoxy)-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]piperidine-1-carboxylate
• SMILES: COC(=O)CCCOc1cc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)ccc1OC1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C37H46N4O8/c1-25-9-6-7-10-30(25)40-35(44)39-27-14-12-26(13-15-27)23-33(42)38-28-16-17-31(32(24-28)47-22-8-11-34(43)46-5)48-29-18-20-41(21-19-29)36(45)49-37(2,3)4/h6-7,9-10,12-17,24,29H,8,11,18-23H2,1-5H3,(H,38,42)(H2,39,40,44)
• InChIKey: FUYYQNZDMHCCMG-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 144.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
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-[2-(4-methoxy-4-oxobutoxy)-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-(4-methoxy-4-oxobutoxy)-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]piperidine-1-carboxylate (CID 142076366) is tert-butyl 4-[2-(4-methoxy-4-oxobutoxy)-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-(4-methoxy-4-oxobutoxy)-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-(4-methoxy-4-oxobutoxy)-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]piperidine-1-carboxylate is COC(=O)CCCOc1cc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)ccc1OC1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-(4-methoxy-4-oxobutoxy)-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]piperidine-1-carboxylate?

The InChIKey is FUYYQNZDMHCCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O8/c1-25-9-6-7-10-30(25)40-35(44)39-27-14-12-26(13-15-27)23-33(42)38-28-16-17-31(32(24-28)47-22-8-11-34(43)46-5)48-29-18-20-41(21-19-29)36(45)49-37(2,3)4/h6-7,9-10,12-17,24,29H,8,11,18-23H2,1-5H3,(H,38,42)(H2,39,40,44).

What are the key properties of tert-butyl 4-[2-(4-methoxy-4-oxobutoxy)-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]piperidine-1-carboxylate?

tert-butyl 4-[2-(4-methoxy-4-oxobutoxy)-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]piperidine-1-carboxylate has a molecular weight of 674.80 g/mol, XLogP of 6.93, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(4-methoxy-4-oxobutoxy)-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 142076366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).