1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine

C15H25N3O2 — CID 111544533

IUPAC1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
SMILESCCOc1ccc(CN/C(=N/C)NCCOC)cc1C
InChIInChI=1S/C15H25N3O2/c1-5-20-14-7-6-13(10-12(14)2)11-18-15(16-3)17-8-9-19-4/h6-7,10H,5,8-9,11H2,1-4H3,(H2,16,17,18)
InChIKeyJULSDTONTWLBHJ-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.71
Rot. Bonds7

About 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine

1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine (PubChem CID 111544533) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
PubChem CID111544533
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
SMILESCCOc1ccc(CN/C(=N/C)NCCOC)cc1C
InChIInChI=1S/C15H25N3O2/c1-5-20-14-7-6-13(10-12(14)2)11-18-15(16-3)17-8-9-19-4/h6-7,10H,5,8-9,11H2,1-4H3,(H2,16,17,18)
InChIKeyJULSDTONTWLBHJ-UHFFFAOYSA-N
XLogP1.71
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111836223
1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111548172
1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111835596
1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111945451
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111787315
1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111152158
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111779944
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783181
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111833055
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418884
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111200781
1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 111844727

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine?
The IUPAC name of 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine (CID 111544533) is 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine is CCOc1ccc(CN/C(=N/C)NCCOC)cc1C.
What is the InChIKey of 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine?
The InChIKey is JULSDTONTWLBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-5-20-14-7-6-13(10-12(14)2)11-18-15(16-3)17-8-9-19-4/h6-7,10H,5,8-9,11H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine?
1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine has a molecular weight of 279.38 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine is sourced from PubChem (CID 111544533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).