2-[4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2,5-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol

C25H44N2O5 — CID 145258056

About 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2,5-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol

2-[4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2,5-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (PubChem CID 145258056) has the molecular formula C25H44N2O5 and a molecular weight of 452.64 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2,5-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2,5-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
• PubChem CID: 145258056
• Molecular Formula: C25H44N2O5
• Molecular Weight: 452.64 g/mol
• Exact Mass: 452.33
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2,5-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.CCOCCOCc1nc(C)c(CC(=O)O)c(N2CCC(C)(C)CC2)c1C
• InChI: InChI=1S/C21H34N2O4.C4H10O/c1-6-26-11-12-27-14-18-15(2)20(17(13-19(24)25)16(3)22-18)23-9-7-21(4,5)8-10-23;1-4(2,3)5/h6-14H2,1-5H3,(H,24,25);5H,1-3H3
• InChIKey: JSQBJSUUALRZEK-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 92.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.64
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2,5-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2,5-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (CID 145258056) is 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2,5-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2,5-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2,5-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.CCOCCOCc1nc(C)c(CC(=O)O)c(N2CCC(C)(C)CC2)c1C.

What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2,5-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

The InChIKey is JSQBJSUUALRZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4.C4H10O/c1-6-26-11-12-27-14-18-15(2)20(17(13-19(24)25)16(3)22-18)23-9-7-21(4,5)8-10-23;1-4(2,3)5/h6-14H2,1-5H3,(H,24,25);5H,1-3H3.

What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2,5-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

2-[4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2,5-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol has a molecular weight of 452.64 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2,5-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 145258056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).