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

C13H22IN3O3 — CID 75419036

IUPAC2-[(2,3-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCCN/C(N)=N/Cc1cccc(OC)c1OC.I
InChIInChI=1S/C13H21N3O3.HI/c1-17-8-7-15-13(14)16-9-10-5-4-6-11(18-2)12(10)19-3;/h4-6H,7-9H2,1-3H3,(H3,14,15,16);1H
InChIKeyJXWBPRSPEPOSRW-UHFFFAOYSA-N
MW395.24 g/mol
LogP1.37
Rot. Bonds7

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

2-[(2,3-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 75419036) has the molecular formula C13H22IN3O3 and a molecular weight of 395.24 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID75419036
Molecular FormulaC13H22IN3O3
Molecular Weight395.24 g/mol
Exact Mass395.07
IUPAC Name2-[(2,3-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCCN/C(N)=N/Cc1cccc(OC)c1OC.I
InChIInChI=1S/C13H21N3O3.HI/c1-17-8-7-15-13(14)16-9-10-5-4-6-11(18-2)12(10)19-3;/h4-6H,7-9H2,1-3H3,(H3,14,15,16);1H
InChIKeyJXWBPRSPEPOSRW-UHFFFAOYSA-N
XLogP1.37
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine
CID 111045824
2-[(2,3-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)guanidine
CID 111045820
2-[[2-(ethoxymethyl)phenyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110914959
1-butyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111051883
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110914071
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404924
2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 111335917
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006712
1-(2-methylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111051895
2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-phenylethyl)guanidine
CID 111099940
2-[[4-(dimethylamino)phenyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 51131423
1-(2-methoxyphenyl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111046321

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide (CID 75419036) is 2-[(2,3-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide is COCCN/C(N)=N/Cc1cccc(OC)c1OC.I.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is JXWBPRSPEPOSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3.HI/c1-17-8-7-15-13(14)16-9-10-5-4-6-11(18-2)12(10)19-3;/h4-6H,7-9H2,1-3H3,(H3,14,15,16);1H.
What are the key properties of 2-[(2,3-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide?
2-[(2,3-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 395.24 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 75419036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).