1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine

C22H35N7O2 — CID 111304921

About 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine

1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (PubChem CID 111304921) has the molecular formula C22H35N7O2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• PubChem CID: 111304921
• Molecular Formula: C22H35N7O2
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.29
• IUPAC Name: 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• SMILES: C/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCC(c1ccco1)N1CCCCC1
• InChI: InChI=1S/C22H35N7O2/c1-23-21(24-11-8-15-29-22(30)28-14-6-3-10-20(28)26-29)25-17-18(19-9-7-16-31-19)27-12-4-2-5-13-27/h7,9,16,18H,2-6,8,10-15,17H2,1H3,(H2,23,24,25)
• InChIKey: OKNGBIOIHBTBCJ-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 92.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

The IUPAC name of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (CID 111304921) is 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine.

What is the SMILES notation for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

The canonical SMILES for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine is C/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCC(c1ccco1)N1CCCCC1.

What is the InChIKey of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

The InChIKey is OKNGBIOIHBTBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O2/c1-23-21(24-11-8-15-29-22(30)28-14-6-3-10-20(28)26-29)25-17-18(19-9-7-16-31-19)27-12-4-2-5-13-27/h7,9,16,18H,2-6,8,10-15,17H2,1H3,(H2,23,24,25).

What are the key properties of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine has a molecular weight of 429.57 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine is sourced from PubChem (CID 111304921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).