1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide

C18H32IN3O2 — CID 111580167

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCC(C)C)NCc1cccc(OC)c1OC.I
InChIInChI=1S/C18H31N3O2.HI/c1-14(2)9-6-7-12-20-18(19-3)21-13-15-10-8-11-16(22-4)17(15)23-5;/h8,10-11,14H,6-7,9,12-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyAWGSCMXFSGKWOA-UHFFFAOYSA-N
MW449.38 g/mol
LogP3.81
Rot. Bonds9

About 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide

1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide (PubChem CID 111580167) has the molecular formula C18H32IN3O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
PubChem CID111580167
Molecular FormulaC18H32IN3O2
Molecular Weight449.38 g/mol
Exact Mass449.15
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCC(C)C)NCc1cccc(OC)c1OC.I
InChIInChI=1S/C18H31N3O2.HI/c1-14(2)9-6-7-12-20-18(19-3)21-13-15-10-8-11-16(22-4)17(15)23-5;/h8,10-11,14H,6-7,9,12-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyAWGSCMXFSGKWOA-UHFFFAOYSA-N
XLogP3.81
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 53.81
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

2-methyl-1-(4-methylpentyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111943194
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971340
1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111151408
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-(3-methylbutan-2-yl)guanidine
CID 111002923
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126267
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473170
1-[3-(cyclopropylmethoxy)propyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111392788
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111891362
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111340453
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942610
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111970589

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide (CID 111580167) is 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide is C/N=C(\NCCCCC(C)C)NCc1cccc(OC)c1OC.I.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide?
The InChIKey is AWGSCMXFSGKWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2.HI/c1-14(2)9-6-7-12-20-18(19-3)21-13-15-10-8-11-16(22-4)17(15)23-5;/h8,10-11,14H,6-7,9,12-13H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide?
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 3.81, 9 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]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide is sourced from PubChem (CID 111580167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).