1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide

C18H32IN3O2 — CID 111162090

IUPAC1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCc1ccc(OCC)c(OC)c1.I
InChIInChI=1S/C18H31N3O2.HI/c1-5-7-8-9-12-20-18(19-3)21-14-15-10-11-16(23-6-2)17(13-15)22-4;/h10-11,13H,5-9,12,14H2,1-4H3,(H2,19,20,21);1H
InChIKeyCKJUIJOJMRWTBK-UHFFFAOYSA-N
MW449.38 g/mol
LogP3.96
Rot. Bonds10

About 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide

1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide (PubChem CID 111162090) has the molecular formula C18H32IN3O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
PubChem CID111162090
Molecular FormulaC18H32IN3O2
Molecular Weight449.38 g/mol
Exact Mass449.15
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCc1ccc(OCC)c(OC)c1.I
InChIInChI=1S/C18H31N3O2.HI/c1-5-7-8-9-12-20-18(19-3)21-14-15-10-11-16(23-6-2)17(13-15)22-4;/h10-11,13H,5-9,12,14H2,1-4H3,(H2,19,20,21);1H
InChIKeyCKJUIJOJMRWTBK-UHFFFAOYSA-N
XLogP3.96
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 53.96
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111152158
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344164
1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111944307
1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine
CID 111833163
methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111162082
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474065
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881593
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386860
1-(4-ethoxybutyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111944228
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111279997
1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111574352
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111787315

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide (CID 111162090) is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide is CCCCCCN/C(=N\C)NCc1ccc(OCC)c(OC)c1.I.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide?
The InChIKey is CKJUIJOJMRWTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2.HI/c1-5-7-8-9-12-20-18(19-3)21-14-15-10-11-16(23-6-2)17(13-15)22-4;/h10-11,13H,5-9,12,14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide?
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111162090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).