2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

C13H20IN3O2 — CID 119146746

IUPAC2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/C2CCC2)cc1OC.I
InChIInChI=1S/C13H19N3O2.HI/c1-17-11-7-6-10(8-12(11)18-2)16-13(14)15-9-4-3-5-9;/h6-9H,3-5H2,1-2H3,(H3,14,15,16);1H
InChIKeyOCIQPQSTGHDLRL-UHFFFAOYSA-N
MW377.23 g/mol
LogP2.60
Rot. Bonds4

About 2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 119146746) has the molecular formula C13H20IN3O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is 2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID119146746
Molecular FormulaC13H20IN3O2
Molecular Weight377.23 g/mol
Exact Mass377.06
IUPAC Name2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/C2CCC2)cc1OC.I
InChIInChI=1S/C13H19N3O2.HI/c1-17-11-7-6-10(8-12(11)18-2)16-13(14)15-9-4-3-5-9;/h6-9H,3-5H2,1-2H3,(H3,14,15,16);1H
InChIKeyOCIQPQSTGHDLRL-UHFFFAOYSA-N
XLogP2.60
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 52.60
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

2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine
CID 119146747
1-(3,4-dimethoxyphenyl)-2-(2-methylcyclopropyl)guanidine
CID 111069220
1-(3,4-dimethoxyphenyl)-2-(3-piperidin-1-ylcyclobutyl)guanidine
CID 120663010
1-(3,4-dimethoxyphenyl)-2-spiro[3.4]octan-3-ylguanidine
CID 120514400
2-[3-(3,5-difluorophenyl)cyclobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 120671766
2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075392
1-(3,4-dimethoxyphenyl)-2-methylguanidine
CID 62381082
1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111069239
2-cyclobutyl-1-(4-ethylphenyl)guanidine
CID 119146745
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111815333
1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide
CID 120514305
1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (CID 119146746) is 2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/C2CCC2)cc1OC.I.
What is the InChIKey of 2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is OCIQPQSTGHDLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.HI/c1-17-11-7-6-10(8-12(11)18-2)16-13(14)15-9-4-3-5-9;/h6-9H,3-5H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 377.23 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 119146746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).