1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine

C13H21N3O2 — CID 111335906

IUPAC1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine
SMILESCCOc1cc(CN/C(=N/C)NC)ccc1OC
InChIInChI=1S/C13H21N3O2/c1-5-18-12-8-10(6-7-11(12)17-4)9-16-13(14-2)15-3/h6-8H,5,9H2,1-4H3,(H2,14,15,16)
InChIKeyPGVWAMUPSSCZBY-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.39
Rot. Bonds5

About 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine

1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine (PubChem CID 111335906) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine
PubChem CID111335906
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine
SMILESCCOc1cc(CN/C(=N/C)NC)ccc1OC
InChIInChI=1S/C13H21N3O2/c1-5-18-12-8-10(6-7-11(12)17-4)9-16-13(14-2)15-3/h6-8H,5,9H2,1-4H3,(H2,14,15,16)
InChIKeyPGVWAMUPSSCZBY-UHFFFAOYSA-N
XLogP1.39
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111781846
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783181
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111335909
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472049
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]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111787315
N-tert-butyl-2-[[N-[(3-ethoxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111786645
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881593
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111836223
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 109428925
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344164

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine (CID 111335906) is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine is CCOc1cc(CN/C(=N/C)NC)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine?
The InChIKey is PGVWAMUPSSCZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-5-18-12-8-10(6-7-11(12)17-4)9-16-13(14-2)15-3/h6-8H,5,9H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine?
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine has a molecular weight of 251.33 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine is sourced from PubChem (CID 111335906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).