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

C18H31N3O4 — CID 111787315

IUPAC1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESCCOc1cc(CN/C(=N/C)NCCCOCCOC)ccc1OC
InChIInChI=1S/C18H31N3O4/c1-5-25-17-13-15(7-8-16(17)23-4)14-21-18(19-2)20-9-6-10-24-12-11-22-3/h7-8,13H,5-6,9-12,14H2,1-4H3,(H2,19,20,21)
InChIKeyYWCFEQLTDKECEG-UHFFFAOYSA-N
MW353.46 g/mol
LogP1.81
Rot. Bonds12

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

1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (PubChem CID 111787315) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
PubChem CID111787315
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESCCOc1cc(CN/C(=N/C)NCCCOCCOC)ccc1OC
InChIInChI=1S/C18H31N3O4/c1-5-25-17-13-15(7-8-16(17)23-4)14-21-18(19-2)20-9-6-10-24-12-11-22-3/h7-8,13H,5-6,9-12,14H2,1-4H3,(H2,19,20,21)
InChIKeyYWCFEQLTDKECEG-UHFFFAOYSA-N
XLogP1.81
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.81
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-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111574924
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111246527
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111200781
1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111404495
1-(3-cyclohexyloxypropyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111787033
1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111152158
1-(3-butoxypropyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111240322
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111779944
1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111833324
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111781846
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162090
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472049

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (CID 111787315) is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is CCOc1cc(CN/C(=N/C)NCCCOCCOC)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The InChIKey is YWCFEQLTDKECEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-5-25-17-13-15(7-8-16(17)23-4)14-21-18(19-2)20-9-6-10-24-12-11-22-3/h7-8,13H,5-6,9-12,14H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine has a molecular weight of 353.46 g/mol, XLogP of 1.81, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111787315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).