1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide

C24H32IN3O3 — CID 111241822

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111241822) has the molecular formula C24H32IN3O3 and a molecular weight of 537.44 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111241822
• Molecular Formula: C24H32IN3O3
• Molecular Weight: 537.44 g/mol
• Exact Mass: 537.15
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: C#CCOc1ccc(CCN/C(=N\C)N(C)CCc2ccc(OC)c(OC)c2)cc1.I
• InChI: InChI=1S/C24H31N3O3.HI/c1-6-17-30-21-10-7-19(8-11-21)13-15-26-24(25-2)27(3)16-14-20-9-12-22(28-4)23(18-20)29-5;/h1,7-12,18H,13-17H2,2-5H3,(H,25,26);1H
• InChIKey: WWTGKJPVYQOUOW-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 55.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.44
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide (CID 111241822) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide is C#CCOc1ccc(CCN/C(=N\C)N(C)CCc2ccc(OC)c(OC)c2)cc1.I.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is WWTGKJPVYQOUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3.HI/c1-6-17-30-21-10-7-19(8-11-21)13-15-26-24(25-2)27(3)16-14-20-9-12-22(28-4)23(18-20)29-5;/h1,7-12,18H,13-17H2,2-5H3,(H,25,26);1H.

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide?

1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 537.44 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111241822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).