1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine

C23H33N5O2 — CID 110055978

About 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine

1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 110055978) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine
• PubChem CID: 110055978
• Molecular Formula: C23H33N5O2
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.26
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine
• SMILES: Cc1cccc(N2CCC(N/C(=N/CC3CCCO3)NCCc3ccco3)CC2)n1
• InChI: InChI=1S/C23H33N5O2/c1-18-5-2-8-22(26-18)28-13-10-19(11-14-28)27-23(25-17-21-7-4-16-30-21)24-12-9-20-6-3-15-29-20/h2-3,5-6,8,15,19,21H,4,7,9-14,16-17H2,1H3,(H2,24,25,27)
• InChIKey: CVLLESSPZQVCKL-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 74.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine (CID 110055978) is 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine is Cc1cccc(N2CCC(N/C(=N/CC3CCCO3)NCCc3ccco3)CC2)n1.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine?

The InChIKey is CVLLESSPZQVCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-18-5-2-8-22(26-18)28-13-10-19(11-14-28)27-23(25-17-21-7-4-16-30-21)24-12-9-20-6-3-15-29-20/h2-3,5-6,8,15,19,21H,4,7,9-14,16-17H2,1H3,(H2,24,25,27).

What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine?

1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 411.55 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 110055978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).