1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine

C21H29N3O3 — CID 111881593

IUPAC1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
SMILESCCOc1ccccc1CN/C(=N\C)NCc1ccc(OCC)c(OC)c1
InChIInChI=1S/C21H29N3O3/c1-5-26-18-10-8-7-9-17(18)15-24-21(22-3)23-14-16-11-12-19(27-6-2)20(13-16)25-4/h7-13H,5-6,14-15H2,1-4H3,(H2,22,23,24)
InChIKeyWMCGABRJPMKFSA-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.36
Rot. Bonds9

About 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine

1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111881593) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
PubChem CID111881593
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
SMILESCCOc1ccccc1CN/C(=N\C)NCc1ccc(OCC)c(OC)c1
InChIInChI=1S/C21H29N3O3/c1-5-26-18-10-8-7-9-17(18)15-24-21(22-3)23-14-16-11-12-19(27-6-2)20(13-16)25-4/h7-13H,5-6,14-15H2,1-4H3,(H2,22,23,24)
InChIKeyWMCGABRJPMKFSA-UHFFFAOYSA-N
XLogP3.36
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361549
1-[(2-ethoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181265
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556864
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217058
1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111152158
1-[(2,4-dimethylphenyl)methyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111938413
1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111200783
1-[(2-ethoxyphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111881114
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889995
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162090
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344164
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474065

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine (CID 111881593) is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine is CCOc1ccccc1CN/C(=N\C)NCc1ccc(OCC)c(OC)c1.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is WMCGABRJPMKFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-5-26-18-10-8-7-9-17(18)15-24-21(22-3)23-14-16-11-12-19(27-6-2)20(13-16)25-4/h7-13H,5-6,14-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine?
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 371.48 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111881593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).