6-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-6-oxohexanoic acid

C26H42N2O4 — CID 21361380

About 6-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-6-oxohexanoic acid

6-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-6-oxohexanoic acid (PubChem CID 21361380) has the molecular formula C26H42N2O4 and a molecular weight of 446.63 g/mol. Its IUPAC name is 6-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-6-oxohexanoic acid
• PubChem CID: 21361380
• Molecular Formula: C26H42N2O4
• Molecular Weight: 446.63 g/mol
• Exact Mass: 446.31
• IUPAC Name: 6-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-6-oxohexanoic acid
• SMILES: CCC1(C)CC(NC(=O)CCCCC(=O)O)C(C)C(C)(CC)N1OC(C)c1ccccc1
• InChI: InChI=1S/C26H42N2O4/c1-7-25(5)18-22(27-23(29)16-12-13-17-24(30)31)19(3)26(6,8-2)28(25)32-20(4)21-14-10-9-11-15-21/h9-11,14-15,19-20,22H,7-8,12-13,16-18H2,1-6H3,(H,27,29)(H,30,31)
• InChIKey: QXVLZJYTSOQOKK-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.63
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-6-oxohexanoic acid?

The IUPAC name of 6-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-6-oxohexanoic acid (CID 21361380) is 6-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-6-oxohexanoic acid.

What is the SMILES notation for 6-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-6-oxohexanoic acid?

The canonical SMILES for 6-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-6-oxohexanoic acid is CCC1(C)CC(NC(=O)CCCCC(=O)O)C(C)C(C)(CC)N1OC(C)c1ccccc1.

What is the InChIKey of 6-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-6-oxohexanoic acid?

The InChIKey is QXVLZJYTSOQOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O4/c1-7-25(5)18-22(27-23(29)16-12-13-17-24(30)31)19(3)26(6,8-2)28(25)32-20(4)21-14-10-9-11-15-21/h9-11,14-15,19-20,22H,7-8,12-13,16-18H2,1-6H3,(H,27,29)(H,30,31).

What are the key properties of 6-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-6-oxohexanoic acid?

6-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-6-oxohexanoic acid has a molecular weight of 446.63 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 21361380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).