1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide

C20H31IN6O — CID 111287512

About 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide

1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111287512) has the molecular formula C20H31IN6O and a molecular weight of 498.41 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111287512
• Molecular Formula: C20H31IN6O
• Molecular Weight: 498.41 g/mol
• Exact Mass: 498.16
• IUPAC Name: 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCn1nc2n(c1=O)CCCC2)N(C)Cc1ccccc1C.I
• InChI: InChI=1S/C20H30N6O.HI/c1-16-9-4-5-10-17(16)15-24(3)19(21-2)22-12-8-14-26-20(27)25-13-7-6-11-18(25)23-26;/h4-5,9-10H,6-8,11-15H2,1-3H3,(H,21,22);1H
• InChIKey: MXUDLYBKKVSDQD-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.41
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (CID 111287512) is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCn1nc2n(c1=O)CCCC2)N(C)Cc1ccccc1C.I.

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

The InChIKey is MXUDLYBKKVSDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O.HI/c1-16-9-4-5-10-17(16)15-24(3)19(21-2)22-12-8-14-26-20(27)25-13-7-6-11-18(25)23-26;/h4-5,9-10H,6-8,11-15H2,1-3H3,(H,21,22);1H.

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

1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111287512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).