1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide

C16H26IN3O3 — CID 110018774

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCC2CCCCO2)cc1OC.I
InChIInChI=1S/C16H25N3O3.HI/c1-20-14-7-6-12(11-15(14)21-2)19-16(17)18-9-8-13-5-3-4-10-22-13;/h6-7,11,13H,3-5,8-10H2,1-2H3,(H3,17,18,19);1H
InChIKeySQIJVCWQJXLHGW-UHFFFAOYSA-N
MW435.31 g/mol
LogP3.01
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110018774) has the molecular formula C16H26IN3O3 and a molecular weight of 435.31 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID110018774
Molecular FormulaC16H26IN3O3
Molecular Weight435.31 g/mol
Exact Mass435.10
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCC2CCCCO2)cc1OC.I
InChIInChI=1S/C16H25N3O3.HI/c1-20-14-7-6-12(11-15(14)21-2)19-16(17)18-9-8-13-5-3-4-10-22-13;/h6-7,11,13H,3-5,8-10H2,1-2H3,(H3,17,18,19);1H
InChIKeySQIJVCWQJXLHGW-UHFFFAOYSA-N
XLogP3.01
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041882
1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111036014
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041844
1-(3,4-dimethoxyphenyl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111091297
2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075392
2-(2-cycloheptyloxyethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111812561
1-(3,4-dimethoxyphenyl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111091298
1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111801830
1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111035965
2-(3-cyclopentyl-3-ethoxypropyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111601037
1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111818589
1-tert-butyl-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018771

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide (CID 110018774) is 1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCC2CCCCO2)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is SQIJVCWQJXLHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3.HI/c1-20-14-7-6-12(11-15(14)21-2)19-16(17)18-9-8-13-5-3-4-10-22-13;/h6-7,11,13H,3-5,8-10H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 435.31 g/mol, XLogP of 3.01, 6 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-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110018774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).