1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide

C17H30IN3O2 — CID 111891362

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NCc1cccc(OC)c1OC.I
InChIInChI=1S/C17H29N3O2.HI/c1-6-13(7-2)11-19-17(18-3)20-12-14-9-8-10-15(21-4)16(14)22-5;/h8-10,13H,6-7,11-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyXSHHQXUMYOIHFC-UHFFFAOYSA-N
MW435.35 g/mol
LogP3.42
Rot. Bonds8

About 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide

1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide (PubChem CID 111891362) has the molecular formula C17H30IN3O2 and a molecular weight of 435.35 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
PubChem CID111891362
Molecular FormulaC17H30IN3O2
Molecular Weight435.35 g/mol
Exact Mass435.14
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NCc1cccc(OC)c1OC.I
InChIInChI=1S/C17H29N3O2.HI/c1-6-13(7-2)11-19-17(18-3)20-12-14-9-8-10-15(21-4)16(14)22-5;/h8-10,13H,6-7,11-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyXSHHQXUMYOIHFC-UHFFFAOYSA-N
XLogP3.42
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 53.42
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-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111778464
1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111778465
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710294
1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111151408
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126267
1-(cyclopropylmethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111869553
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002923
1-[(2,3-dimethoxyphenyl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247756
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580167
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473170
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690846
1-[(2-ethylphenyl)methyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111635723

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide (CID 111891362) is 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide is CCC(CC)CN/C(=N\C)NCc1cccc(OC)c1OC.I.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide?
The InChIKey is XSHHQXUMYOIHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2.HI/c1-6-13(7-2)11-19-17(18-3)20-12-14-9-8-10-15(21-4)16(14)22-5;/h8-10,13H,6-7,11-12H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide?
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide has a molecular weight of 435.35 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111891362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).