1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine

C₂₀H₂₇N₃O₃ — CID 111067916

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine (PubChem CID 111067916) has the molecular formula C₂₀H₂₇N₃O₃ and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine
• PubChem CID: 111067916
• Molecular Formula: C₂₀H₂₇N₃O₃
• Molecular Weight: 357.45 g/mol
• Exact Mass: 357.21
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine
• SMILES: COc1ccc(CCN/C(N)=N/Cc2cc(C)c(O)c(C)c2)cc1OC
• InChI: InChI=1S/C20H27N3O3/c1-13-9-16(10-14(2)19(13)24)12-23-20(21)22-8-7-15-5-6-17(25-3)18(11-15)26-4/h5-6,9-11,24H,7-8,12H2,1-4H3,(H3,21,22,23)
• InChIKey: CIXRALXTGWMCJF-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 89.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.45
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine (CID 111067916) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine is COc1ccc(CCN/C(N)=N/Cc2cc(C)c(O)c(C)c2)cc1OC.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine?

The InChIKey is CIXRALXTGWMCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-13-9-16(10-14(2)19(13)24)12-23-20(21)22-8-7-15-5-6-17(25-3)18(11-15)26-4/h5-6,9-11,24H,7-8,12H2,1-4H3,(H3,21,22,23).

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine?

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine has a molecular weight of 357.45 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine is sourced from PubChem (CID 111067916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111067916 — identifiers, structure, computed properties (public domain)

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