benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)oxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate

C31H40N4O5 — CID 178015405

About benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)oxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate

benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)oxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate (PubChem CID 178015405) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)oxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)oxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate
• PubChem CID: 178015405
• Molecular Formula: C31H40N4O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)oxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate
• SMILES: O=C1CCC(Oc2ccc(NCC3CCN(C4CCC(NC(=O)OCc5ccccc5)CC4)CC3)cc2)C(=O)N1
• InChI: InChI=1S/C31H40N4O5/c36-29-15-14-28(30(37)34-29)40-27-12-8-24(9-13-27)32-20-22-16-18-35(19-17-22)26-10-6-25(7-11-26)33-31(38)39-21-23-4-2-1-3-5-23/h1-5,8-9,12-13,22,25-26,28,32H,6-7,10-11,14-21H2,(H,33,38)(H,34,36,37)
• InChIKey: QFNWQTIETKAXPP-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)oxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate?

The IUPAC name of benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)oxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate (CID 178015405) is benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)oxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate.

What is the SMILES notation for benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)oxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate?

The canonical SMILES for benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)oxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate is O=C1CCC(Oc2ccc(NCC3CCN(C4CCC(NC(=O)OCc5ccccc5)CC4)CC3)cc2)C(=O)N1.

What is the InChIKey of benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)oxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate?

The InChIKey is QFNWQTIETKAXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5/c36-29-15-14-28(30(37)34-29)40-27-12-8-24(9-13-27)32-20-22-16-18-35(19-17-22)26-10-6-25(7-11-26)33-31(38)39-21-23-4-2-1-3-5-23/h1-5,8-9,12-13,22,25-26,28,32H,6-7,10-11,14-21H2,(H,33,38)(H,34,36,37).

What are the key properties of benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)oxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate?

benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)oxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate has a molecular weight of 548.68 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)oxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 178015405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).