2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide

C20H32IN7O — CID 111797017

About 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111797017) has the molecular formula C20H32IN7O and a molecular weight of 513.43 g/mol. Its IUPAC name is 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111797017
• Molecular Formula: C20H32IN7O
• Molecular Weight: 513.43 g/mol
• Exact Mass: 513.17
• IUPAC Name: 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1cccc(-c2ncn[nH]2)c1)NCC1CN(CC(C)C)CCO1.I
• InChI: InChI=1S/C20H31N7O.HI/c1-15(2)12-27-7-8-28-18(13-27)11-23-20(21-3)22-10-16-5-4-6-17(9-16)19-24-14-25-26-19;/h4-6,9,14-15,18H,7-8,10-13H2,1-3H3,(H2,21,22,23)(H,24,25,26);1H
• InChIKey: JNWWVESTXWYGGU-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 90.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
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-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide (CID 111797017) is 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(-c2ncn[nH]2)c1)NCC1CN(CC(C)C)CCO1.I.

What is the InChIKey of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is JNWWVESTXWYGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O.HI/c1-15(2)12-27-7-8-28-18(13-27)11-23-20(21-3)22-10-16-5-4-6-17(9-16)19-24-14-25-26-19;/h4-6,9,14-15,18H,7-8,10-13H2,1-3H3,(H2,21,22,23)(H,24,25,26);1H.

What are the key properties of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?

2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 513.43 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111797017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).