2-[(2,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide

C20H33IN6O3 — CID 111880236

About 2-[(2,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide

2-[(2,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide (PubChem CID 111880236) has the molecular formula C20H33IN6O3 and a molecular weight of 532.43 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
• PubChem CID: 111880236
• Molecular Formula: C20H33IN6O3
• Molecular Weight: 532.43 g/mol
• Exact Mass: 532.17
• IUPAC Name: 2-[(2,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\Cc1ccc(OC)cc1OC)NCc1nnc(C)n1C.I
• InChI: InChI=1S/C20H32N6O3.HI/c1-6-29-11-7-10-21-20(23-14-19-25-24-15(2)26(19)3)22-13-16-8-9-17(27-4)12-18(16)28-5;/h8-9,12H,6-7,10-11,13-14H2,1-5H3,(H2,21,22,23);1H
• InChIKey: OZLMYAJJEVEJQV-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 94.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[(2,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide?

The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide (CID 111880236) is 2-[(2,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)cc1OC)NCc1nnc(C)n1C.I.

What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide?

The InChIKey is OZLMYAJJEVEJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O3.HI/c1-6-29-11-7-10-21-20(23-14-19-25-24-15(2)26(19)3)22-13-16-8-9-17(27-4)12-18(16)28-5;/h8-9,12H,6-7,10-11,13-14H2,1-5H3,(H2,21,22,23);1H.

What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide?

2-[(2,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 2.42, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111880236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).