2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C22H30IN7 — CID 111014094

About 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111014094) has the molecular formula C22H30IN7 and a molecular weight of 519.44 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111014094
• Molecular Formula: C22H30IN7
• Molecular Weight: 519.44 g/mol
• Exact Mass: 519.16
• IUPAC Name: 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCc1nnc2ccccn12)NCC(c1ccc(C)cc1)N1CCCC1.I
• InChI: InChI=1S/C22H29N7.HI/c1-17-8-10-18(11-9-17)19(28-12-5-6-13-28)15-24-22(23-2)25-16-21-27-26-20-7-3-4-14-29(20)21;/h3-4,7-11,14,19H,5-6,12-13,15-16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: QQJBPTDCPGNBJF-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 69.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.44
LogP ≤ 5	3.16
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111014094) is 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1nnc2ccccn12)NCC(c1ccc(C)cc1)N1CCCC1.I.

What is the InChIKey of 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is QQJBPTDCPGNBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7.HI/c1-17-8-10-18(11-9-17)19(28-12-5-6-13-28)15-24-22(23-2)25-16-21-27-26-20-7-3-4-14-29(20)21;/h3-4,7-11,14,19H,5-6,12-13,15-16H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 519.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111014094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).