2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C21H29IN6O2S — CID 111512271

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111512271) has the molecular formula C21H29IN6O2S and a molecular weight of 556.47 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111512271
• Molecular Formula: C21H29IN6O2S
• Molecular Weight: 556.47 g/mol
• Exact Mass: 556.11
• IUPAC Name: 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1cccs1.I
• InChI: InChI=1S/C21H28N6O2S.HI/c1-4-20-26-25-15-27(20)10-9-22-21(24-14-17-6-5-11-30-17)23-13-16-7-8-18(28-2)19(12-16)29-3;/h5-8,11-12,15H,4,9-10,13-14H2,1-3H3,(H2,22,23,24);1H
• InChIKey: WMZGECVWNBTISY-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.47
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111512271) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCc1nncn1CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1cccs1.I.

What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is WMZGECVWNBTISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S.HI/c1-4-20-26-25-15-27(20)10-9-22-21(24-14-17-6-5-11-30-17)23-13-16-7-8-18(28-2)19(12-16)29-3;/h5-8,11-12,15H,4,9-10,13-14H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 556.47 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111512271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).