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

C16H27N3O2 — CID 111152158

IUPAC1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1ccc(OCC)c(OC)c1
InChIInChI=1S/C16H27N3O2/c1-5-7-10-18-16(17-3)19-12-13-8-9-14(21-6-2)15(11-13)20-4/h8-9,11H,5-7,10,12H2,1-4H3,(H2,17,18,19)
InChIKeyMGMOJIFGLRXKJS-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.56
Rot. Bonds8

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

1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111152158) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111152158
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1ccc(OCC)c(OC)c1
InChIInChI=1S/C16H27N3O2/c1-5-7-10-18-16(17-3)19-12-13-8-9-14(21-6-2)15(11-13)20-4/h8-9,11H,5-7,10,12H2,1-4H3,(H2,17,18,19)
InChIKeyMGMOJIFGLRXKJS-UHFFFAOYSA-N
XLogP2.56
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.56
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-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162090
1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine
CID 111833163
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474065
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344164
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881593
1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111944307
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386860
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111279997
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111787315
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111836223
1-butyl-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111151971
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361549

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine (CID 111152158) is 1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine is CCCCN/C(=N\C)NCc1ccc(OCC)c(OC)c1.
What is the InChIKey of 1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is MGMOJIFGLRXKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-5-7-10-18-16(17-3)19-12-13-8-9-14(21-6-2)15(11-13)20-4/h8-9,11H,5-7,10,12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine?
1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 293.41 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111152158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).