1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine

C12H17N3O2 — CID 111023982

IUPAC1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine
SMILESC=CC/N=C(\N)Nc1cc(OC)ccc1OC
InChIInChI=1S/C12H17N3O2/c1-4-7-14-12(13)15-10-8-9(16-2)5-6-11(10)17-3/h4-6,8H,1,7H2,2-3H3,(H3,13,14,15)
InChIKeyVNUBUIHLYRVZDD-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.62
Rot. Bonds5

About 1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine

1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine (PubChem CID 111023982) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine
PubChem CID111023982
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine
SMILESC=CC/N=C(\N)Nc1cc(OC)ccc1OC
InChIInChI=1S/C12H17N3O2/c1-4-7-14-12(13)15-10-8-9(16-2)5-6-11(10)17-3/h4-6,8H,1,7H2,2-3H3,(H3,13,14,15)
InChIKeyVNUBUIHLYRVZDD-UHFFFAOYSA-N
XLogP1.62
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.62
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810172
1-(2,5-dimethoxyphenyl)-2-[3-(dimethylamino)propyl]guanidine
CID 111023903
2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine
CID 119147803
2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111801010
2-[2-(diethylamino)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111022703
1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053856
2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-ethylacetamide
CID 111032082
1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide
CID 111054914
2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111031749
1-(2,5-dimethoxyphenyl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085764
1-(2,5-dimethoxyphenyl)-2-[(4-ethylcyclohexyl)methyl]guanidine
CID 111076580
2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111032340

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine (CID 111023982) is 1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine is C=CC/N=C(\N)Nc1cc(OC)ccc1OC.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine?
The InChIKey is VNUBUIHLYRVZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-4-7-14-12(13)15-10-8-9(16-2)5-6-11(10)17-3/h4-6,8H,1,7H2,2-3H3,(H3,13,14,15).
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine?
1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine has a molecular weight of 235.29 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine is sourced from PubChem (CID 111023982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).