1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C22H35N7 — CID 111015305

About 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111015305) has the molecular formula C22H35N7 and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
• PubChem CID: 111015305
• Molecular Formula: C22H35N7
• Molecular Weight: 397.57 g/mol
• Exact Mass: 397.30
• IUPAC Name: 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
• SMILES: CCN/C(=N\Cc1nnc2ccccn12)NCC1(N2CCCCC2)CCCCC1
• InChI: InChI=1S/C22H35N7/c1-2-23-21(24-17-20-27-26-19-11-5-10-16-29(19)20)25-18-22(12-6-3-7-13-22)28-14-8-4-9-15-28/h5,10-11,16H,2-4,6-9,12-15,17-18H2,1H3,(H2,23,24,25)
• InChIKey: XSJVEYTZHOKMRA-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 69.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.57
LogP ≤ 5	2.97
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-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

The IUPAC name of 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111015305) is 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

What is the SMILES notation for 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

The canonical SMILES for 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2ccccn12)NCC1(N2CCCCC2)CCCCC1.

What is the InChIKey of 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

The InChIKey is XSJVEYTZHOKMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7/c1-2-23-21(24-17-20-27-26-19-11-5-10-16-29(19)20)25-18-22(12-6-3-7-13-22)28-14-8-4-9-15-28/h5,10-11,16H,2-4,6-9,12-15,17-18H2,1H3,(H2,23,24,25).

What are the key properties of 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 397.57 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111015305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).