1-ethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C23H32IN7 — CID 111789007

About 1-ethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-ethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111789007) has the molecular formula C23H32IN7 and a molecular weight of 533.46 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111789007
• Molecular Formula: C23H32IN7
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.18
• IUPAC Name: 1-ethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCC(C)CC2)cc1)NCc1nnc2ccccn12.I
• InChI: InChI=1S/C23H31N7.HI/c1-3-24-23(26-17-22-28-27-21-6-4-5-13-30(21)22)25-16-19-7-9-20(10-8-19)29-14-11-18(2)12-15-29;/h4-10,13,18H,3,11-12,14-17H2,1-2H3,(H2,24,25,26);1H
• InChIKey: RRKIKDFJDTYUJI-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 69.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111789007) is 1-ethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCC(C)CC2)cc1)NCc1nnc2ccccn12.I.

What is the InChIKey of 1-ethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is RRKIKDFJDTYUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7.HI/c1-3-24-23(26-17-22-28-27-21-6-4-5-13-30(21)22)25-16-19-7-9-20(10-8-19)29-14-11-18(2)12-15-29;/h4-10,13,18H,3,11-12,14-17H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

1-ethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111789007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).