1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide

C23H34IN3O3 — CID 111588826

About 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111588826) has the molecular formula C23H34IN3O3 and a molecular weight of 527.45 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111588826
• Molecular Formula: C23H34IN3O3
• Molecular Weight: 527.45 g/mol
• Exact Mass: 527.16
• IUPAC Name: 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCCc1ccc(OC)c(OC)c1)NCCc1ccc(C)c(OC)c1.I
• InChI: InChI=1S/C23H33N3O3.HI/c1-17-8-9-19(15-21(17)28-4)12-14-26-23(24-2)25-13-6-7-18-10-11-20(27-3)22(16-18)29-5;/h8-11,15-16H,6-7,12-14H2,1-5H3,(H2,24,25,26);1H
• InChIKey: NGXRZVHJFUWJBY-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.45
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111588826) is 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCc1ccc(OC)c(OC)c1)NCCc1ccc(C)c(OC)c1.I.

What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is NGXRZVHJFUWJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3.HI/c1-17-8-9-19(15-21(17)28-4)12-14-26-23(24-2)25-13-6-7-18-10-11-20(27-3)22(16-18)29-5;/h8-11,15-16H,6-7,12-14H2,1-5H3,(H2,24,25,26);1H.

What are the key properties of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?

1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111588826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).