2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine

C₁₇H₂₁N₃O₂ — CID 111053993

About 2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine

2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine (PubChem CID 111053993) has the molecular formula C₁₇H₂₁N₃O₂ and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine.

Molecular Properties

• Compound Name: 2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
• PubChem CID: 111053993
• Molecular Formula: C₁₇H₂₁N₃O₂
• Molecular Weight: 299.37 g/mol
• Exact Mass: 299.16
• IUPAC Name: 2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
• SMILES: COCc1cccc(C/N=C(\N)Nc2cccc(OC)c2)c1
• InChI: InChI=1S/C17H21N3O2/c1-21-12-14-6-3-5-13(9-14)11-19-17(18)20-15-7-4-8-16(10-15)22-2/h3-10H,11-12H2,1-2H3,(H3,18,19,20)
• InChIKey: NKMBIKHBESVNTD-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 68.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.37
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine?

The IUPAC name of 2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine (CID 111053993) is 2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine.

What is the SMILES notation for 2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine?

The canonical SMILES for 2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine is COCc1cccc(C/N=C(\N)Nc2cccc(OC)c2)c1.

What is the InChIKey of 2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine?

The InChIKey is NKMBIKHBESVNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-21-12-14-6-3-5-13(9-14)11-19-17(18)20-15-7-4-8-16(10-15)22-2/h3-10H,11-12H2,1-2H3,(H3,18,19,20).

What are the key properties of 2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine?

2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine has a molecular weight of 299.37 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine is sourced from PubChem (CID 111053993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111053993 — identifiers, structure, computed properties (public domain)

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