2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide

C22H34IN7O — CID 111346634

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111346634) has the molecular formula C22H34IN7O and a molecular weight of 539.47 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide
• PubChem CID: 111346634
• Molecular Formula: C22H34IN7O
• Molecular Weight: 539.47 g/mol
• Exact Mass: 539.19
• IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide
• SMILES: C=CCN/C(=N\Cc1nnc(C)n1C)NCC(c1cccc(OC)c1)N1CCCC1.I
• InChI: InChI=1S/C22H33N7O.HI/c1-5-11-23-22(25-16-21-27-26-17(2)28(21)3)24-15-20(29-12-6-7-13-29)18-9-8-10-19(14-18)30-4;/h5,8-10,14,20H,1,6-7,11-13,15-16H2,2-4H3,(H2,23,24,25);1H
• InChIKey: CXTPMXGUMSVONU-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.47
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide?

The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide (CID 111346634) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide.

What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide?

The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1nnc(C)n1C)NCC(c1cccc(OC)c1)N1CCCC1.I.

What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide?

The InChIKey is CXTPMXGUMSVONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O.HI/c1-5-11-23-22(25-16-21-27-26-17(2)28(21)3)24-15-20(29-12-6-7-13-29)18-9-8-10-19(14-18)30-4;/h5,8-10,14,20H,1,6-7,11-13,15-16H2,2-4H3,(H2,23,24,25);1H.

What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide?

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 539.47 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111346634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).