1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide

C12H20IN3O — CID 110913986

IUPAC1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C12H19N3O.HI/c1-13-12(14-2)15-9-8-10-4-6-11(16-3)7-5-10;/h4-7H,8-9H2,1-3H3,(H2,13,14,15);1H
InChIKeyYYDZDCUVBKGUTE-UHFFFAOYSA-N
MW349.22 g/mol
LogP1.65
Rot. Bonds4

About 1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide

1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide (PubChem CID 110913986) has the molecular formula C12H20IN3O and a molecular weight of 349.22 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
PubChem CID110913986
Molecular FormulaC12H20IN3O
Molecular Weight349.22 g/mol
Exact Mass349.07
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C12H19N3O.HI/c1-13-12(14-2)15-9-8-10-4-6-11(16-3)7-5-10;/h4-7H,8-9H2,1-3H3,(H2,13,14,15);1H
InChIKeyYYDZDCUVBKGUTE-UHFFFAOYSA-N
XLogP1.65
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125708
1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 110965810
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272
1-[2-(4-chlorophenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 110914009
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170680
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005600
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632696
N-[4-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111171165
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111589362
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111171171
1-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 110991193

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide (CID 110913986) is 1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide is C/N=C(\NC)NCCc1ccc(OC)cc1.I.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide?
The InChIKey is YYDZDCUVBKGUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O.HI/c1-13-12(14-2)15-9-8-10-4-6-11(16-3)7-5-10;/h4-7H,8-9H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide?
1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide has a molecular weight of 349.22 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide is sourced from PubChem (CID 110913986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).