2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine

C₂₁H₂₇N₃O₂ — CID 111811390

About 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine (PubChem CID 111811390) has the molecular formula C₂₁H₂₇N₃O₂ and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine.

Molecular Properties

• Compound Name: 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
• PubChem CID: 111811390
• Molecular Formula: C₂₁H₂₇N₃O₂
• Molecular Weight: 353.47 g/mol
• Exact Mass: 353.21
• IUPAC Name: 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
• SMILES: COc1cccc(C/N=C(\N)Nc2ccc(C)cc2)c1OC1CCCC1
• InChI: InChI=1S/C21H27N3O2/c1-15-10-12-17(13-11-15)24-21(22)23-14-16-6-5-9-19(25-2)20(16)26-18-7-3-4-8-18/h5-6,9-13,18H,3-4,7-8,14H2,1-2H3,(H3,22,23,24)
• InChIKey: AEOGBSWDDSNCLJ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 68.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.47
LogP ≤ 5	4.25
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-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine?

The IUPAC name of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine (CID 111811390) is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine.

What is the SMILES notation for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine?

The canonical SMILES for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine is COc1cccc(C/N=C(\N)Nc2ccc(C)cc2)c1OC1CCCC1.

What is the InChIKey of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine?

The InChIKey is AEOGBSWDDSNCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-10-12-17(13-11-15)24-21(22)23-14-16-6-5-9-19(25-2)20(16)26-18-7-3-4-8-18/h5-6,9-13,18H,3-4,7-8,14H2,1-2H3,(H3,22,23,24).

What are the key properties of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine?

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine has a molecular weight of 353.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine is sourced from PubChem (CID 111811390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111811390 — identifiers, structure, computed properties (public domain)

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