1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide

C19H26IN3O3 — CID 111803567

IUPAC1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCOc2ccccc2C)cc1OC.I
InChIInChI=1S/C19H25N3O3.HI/c1-14-7-4-5-8-16(14)25-12-6-11-21-19(20)22-15-9-10-17(23-2)18(13-15)24-3;/h4-5,7-10,13H,6,11-12H2,1-3H3,(H3,20,21,22);1H
InChIKeyWTUDHLJSWMIANJ-UHFFFAOYSA-N
MW471.34 g/mol
LogP3.83
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111803567) has the molecular formula C19H26IN3O3 and a molecular weight of 471.34 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
PubChem CID111803567
Molecular FormulaC19H26IN3O3
Molecular Weight471.34 g/mol
Exact Mass471.10
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCOc2ccccc2C)cc1OC.I
InChIInChI=1S/C19H25N3O3.HI/c1-14-7-4-5-8-16(14)25-12-6-11-21-19(20)22-15-9-10-17(23-2)18(13-15)24-3;/h4-5,7-10,13H,6,11-12H2,1-3H3,(H3,20,21,22);1H
InChIKeyWTUDHLJSWMIANJ-UHFFFAOYSA-N
XLogP3.83
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 53.83
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-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111803571
2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide
CID 111803609
2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine
CID 111803572
1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine
CID 111076309
1-(3,4-dimethoxyphenyl)-2-[2-(2,6-dimethylphenoxy)ethyl]guanidine;hydroiodide
CID 111071295
1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111805639
1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816943
1-(3,4-dimethoxyphenyl)-2-[2-(2-methylphenoxy)propyl]guanidine
CID 111820760
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111076340
1-(3,4-dimethoxyphenyl)-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111029939
1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine
CID 111036910
1-(3,4-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 111099417

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide (CID 111803567) is 1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCCOc2ccccc2C)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is WTUDHLJSWMIANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.HI/c1-14-7-4-5-8-16(14)25-12-6-11-21-19(20)22-15-9-10-17(23-2)18(13-15)24-3;/h4-5,7-10,13H,6,11-12H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 471.34 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111803567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).