1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine

C22H31N3O4 — CID 111277471

IUPAC1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCCOc1ccc(C)cc1
InChIInChI=1S/C22H31N3O4/c1-6-23-22(24-11-12-29-18-9-7-16(2)8-10-18)25-15-17-13-20(27-4)21(28-5)14-19(17)26-3/h7-10,13-14H,6,11-12,15H2,1-5H3,(H2,23,24,25)
InChIKeyVCWGXMYCLUJVAR-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.15
Rot. Bonds10

About 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111277471) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111277471
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCCOc1ccc(C)cc1
InChIInChI=1S/C22H31N3O4/c1-6-23-22(24-11-12-29-18-9-7-16(2)8-10-18)25-15-17-13-20(27-4)21(28-5)14-19(17)26-3/h7-10,13-14H,6,11-12,15H2,1-5H3,(H2,23,24,25)
InChIKeyVCWGXMYCLUJVAR-UHFFFAOYSA-N
XLogP3.15
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368183
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377998
1-ethyl-3-pentyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111129188
1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277625
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277097
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109445846
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005626
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276791
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methylphenoxy)propyl]guanidine
CID 110940236
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006712
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276717
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111627858

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (CID 111277471) is 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCCOc1ccc(C)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is VCWGXMYCLUJVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-6-23-22(24-11-12-29-18-9-7-16(2)8-10-18)25-15-17-13-20(27-4)21(28-5)14-19(17)26-3/h7-10,13-14H,6,11-12,15H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 401.51 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111277471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).