1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide

C16H28IN3O3 — CID 111296474

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C16H27N3O3.HI/c1-6-22-10-9-18-16(17-2)19(3)12-13-7-8-14(20-4)11-15(13)21-5;/h7-8,11H,6,9-10,12H2,1-5H3,(H,17,18);1H
InChIKeyZVRZAXBLTVGXFJ-UHFFFAOYSA-N
MW437.32 g/mol
LogP2.37
Rot. Bonds8

About 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide

1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide (PubChem CID 111296474) has the molecular formula C16H28IN3O3 and a molecular weight of 437.32 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide
PubChem CID111296474
Molecular FormulaC16H28IN3O3
Molecular Weight437.32 g/mol
Exact Mass437.12
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C16H27N3O3.HI/c1-6-22-10-9-18-16(17-2)19(3)12-13-7-8-14(20-4)11-15(13)21-5;/h7-8,11H,6,9-10,12H2,1-5H3,(H,17,18);1H
InChIKeyZVRZAXBLTVGXFJ-UHFFFAOYSA-N
XLogP2.37
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
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

1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296288
3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111296357
1-[(2,4-dimethoxyphenyl)methyl]-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine;hydroiodide
CID 111296428
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296350
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297032
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111296214
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111296749
1-[(2,4-dimethoxyphenyl)methyl]-2-(3-ethoxypropyl)-3-ethyl-1-methylguanidine
CID 111296071
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111297099
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,2-dimethylguanidine
CID 111296769
N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111296586
3-(3-cyclopentyloxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111296083

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide (CID 111296474) is 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide is CCOCCN/C(=N\C)N(C)Cc1ccc(OC)cc1OC.I.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide?
The InChIKey is ZVRZAXBLTVGXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3.HI/c1-6-22-10-9-18-16(17-2)19(3)12-13-7-8-14(20-4)11-15(13)21-5;/h7-8,11H,6,9-10,12H2,1-5H3,(H,17,18);1H.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide?
1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide has a molecular weight of 437.32 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111296474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).