3-[1-[2-(3-ethoxy-3-methylbut-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol

C21H30N2O3 — CID 142365609

About 3-[1-[2-(3-ethoxy-3-methylbut-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol

3-[1-[2-(3-ethoxy-3-methylbut-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol (PubChem CID 142365609) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[1-[2-(3-ethoxy-3-methylbut-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-[1-[2-(3-ethoxy-3-methylbut-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol
• PubChem CID: 142365609
• Molecular Formula: C21H30N2O3
• Molecular Weight: 358.48 g/mol
• Exact Mass: 358.23
• IUPAC Name: 3-[1-[2-(3-ethoxy-3-methylbut-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol
• SMILES: CCOC(C)(C)C#Cc1cc(N2CCC(OC3CC(O)C3)CC2)ccn1
• InChI: InChI=1S/C21H30N2O3/c1-4-25-21(2,3)9-5-16-13-17(6-10-22-16)23-11-7-19(8-12-23)26-20-14-18(24)15-20/h6,10,13,18-20,24H,4,7-8,11-12,14-15H2,1-3H3
• InChIKey: YSGUVCNAGMTVJD-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.48
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3-ethoxy-3-methylbut-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol?

The IUPAC name of 3-[1-[2-(3-ethoxy-3-methylbut-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol (CID 142365609) is 3-[1-[2-(3-ethoxy-3-methylbut-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol.

What is the SMILES notation for 3-[1-[2-(3-ethoxy-3-methylbut-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol?

The canonical SMILES for 3-[1-[2-(3-ethoxy-3-methylbut-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol is CCOC(C)(C)C#Cc1cc(N2CCC(OC3CC(O)C3)CC2)ccn1.

What is the InChIKey of 3-[1-[2-(3-ethoxy-3-methylbut-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol?

The InChIKey is YSGUVCNAGMTVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-4-25-21(2,3)9-5-16-13-17(6-10-22-16)23-11-7-19(8-12-23)26-20-14-18(24)15-20/h6,10,13,18-20,24H,4,7-8,11-12,14-15H2,1-3H3.

What are the key properties of 3-[1-[2-(3-ethoxy-3-methylbut-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol?

3-[1-[2-(3-ethoxy-3-methylbut-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol has a molecular weight of 358.48 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(3-ethoxy-3-methylbut-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol is sourced from PubChem (CID 142365609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).