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

C12H20IN3O2 — CID 111335909

IUPAC1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cc(CN/C(N)=N/C)ccc1OC.I
InChIInChI=1S/C12H19N3O2.HI/c1-4-17-11-7-9(5-6-10(11)16-3)8-15-12(13)14-2;/h5-7H,4,8H2,1-3H3,(H3,13,14,15);1H
InChIKeyOICLRPQBTMOZRS-UHFFFAOYSA-N
MW365.22 g/mol
LogP1.75
Rot. Bonds5

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

1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111335909) has the molecular formula C12H20IN3O2 and a molecular weight of 365.22 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111335909
Molecular FormulaC12H20IN3O2
Molecular Weight365.22 g/mol
Exact Mass365.06
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cc(CN/C(N)=N/C)ccc1OC.I
InChIInChI=1S/C12H19N3O2.HI/c1-4-17-11-7-9(5-6-10(11)16-3)8-15-12(13)14-2;/h5-7H,4,8H2,1-3H3,(H3,13,14,15);1H
InChIKeyOICLRPQBTMOZRS-UHFFFAOYSA-N
XLogP1.75
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 86777077
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine
CID 111335906
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783181
N-ethyl-2-[2-methoxy-4-[[(N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110915872
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111781846
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472049
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111779944
2-(4-aminophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]acetamide
CID 119781593
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717191
1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111152158

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111335909) is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is CCOc1cc(CN/C(N)=N/C)ccc1OC.I.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is OICLRPQBTMOZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2.HI/c1-4-17-11-7-9(5-6-10(11)16-3)8-15-12(13)14-2;/h5-7H,4,8H2,1-3H3,(H3,13,14,15);1H.
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 365.22 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111335909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).