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

C31H40N4O4 — CID 178015590

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

benzyl N-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)anilino]cyclohexyl]methyl]piperidin-1-yl]carbamate (PubChem CID 178015590) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is benzyl N-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)anilino]cyclohexyl]methyl]piperidin-1-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)anilino]cyclohexyl]methyl]piperidin-1-yl]carbamate
• PubChem CID: 178015590
• Molecular Formula: C31H40N4O4
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.30
• IUPAC Name: benzyl N-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)anilino]cyclohexyl]methyl]piperidin-1-yl]carbamate
• SMILES: O=C1CCC(c2ccc(NC3CCC(CC4CCN(NC(=O)OCc5ccccc5)CC4)CC3)cc2)C(=O)N1
• InChI: InChI=1S/C31H40N4O4/c36-29-15-14-28(30(37)33-29)25-8-12-27(13-9-25)32-26-10-6-22(7-11-26)20-23-16-18-35(19-17-23)34-31(38)39-21-24-4-2-1-3-5-24/h1-5,8-9,12-13,22-23,26,28,32H,6-7,10-11,14-21H2,(H,34,38)(H,33,36,37)
• InChIKey: NREWLFWLLFLSPS-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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)anilino]cyclohexyl]methyl]piperidin-1-yl]carbamate?

The IUPAC name of benzyl N-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)anilino]cyclohexyl]methyl]piperidin-1-yl]carbamate (CID 178015590) is benzyl N-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)anilino]cyclohexyl]methyl]piperidin-1-yl]carbamate.

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

The canonical SMILES for benzyl N-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)anilino]cyclohexyl]methyl]piperidin-1-yl]carbamate is O=C1CCC(c2ccc(NC3CCC(CC4CCN(NC(=O)OCc5ccccc5)CC4)CC3)cc2)C(=O)N1.

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

The InChIKey is NREWLFWLLFLSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4/c36-29-15-14-28(30(37)33-29)25-8-12-27(13-9-25)32-26-10-6-22(7-11-26)20-23-16-18-35(19-17-23)34-31(38)39-21-24-4-2-1-3-5-24/h1-5,8-9,12-13,22-23,26,28,32H,6-7,10-11,14-21H2,(H,34,38)(H,33,36,37).

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

benzyl N-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)anilino]cyclohexyl]methyl]piperidin-1-yl]carbamate has a molecular weight of 532.69 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)anilino]cyclohexyl]methyl]piperidin-1-yl]carbamate is sourced from PubChem (CID 178015590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).