1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

C16H28IN3O3 — CID 111782969

IUPAC1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)cc1O)NC(C)COC.I
InChIInChI=1S/C16H27N3O3.HI/c1-5-17-16(19-12(2)11-21-3)18-9-8-13-6-7-14(22-4)10-15(13)20;/h6-7,10,12,20H,5,8-9,11H2,1-4H3,(H2,17,18,19);1H
InChIKeyRULCDFYBIHDOFY-UHFFFAOYSA-N
MW437.32 g/mol
LogP2.15
Rot. Bonds8

About 1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111782969) has the molecular formula C16H28IN3O3 and a molecular weight of 437.32 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111782969
Molecular FormulaC16H28IN3O3
Molecular Weight437.32 g/mol
Exact Mass437.12
IUPAC Name1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)cc1O)NC(C)COC.I
InChIInChI=1S/C16H27N3O3.HI/c1-5-17-16(19-12(2)11-21-3)18-9-8-13-6-7-14(22-4)10-15(13)20;/h6-7,10,12,20H,5,8-9,11H2,1-4H3,(H2,17,18,19);1H
InChIKeyRULCDFYBIHDOFY-UHFFFAOYSA-N
XLogP2.15
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 52.15
H-Bond Donors ≤ 53
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-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111794312
1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237517
2-[2-(3,5-difluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235063
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237125
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235936
1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(2-phenoxyethyl)guanidine
CID 111779909
1-ethyl-2-[2-(4-ethylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111783040
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111773924
2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236042
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237835
1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 75371558
1-[(2,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235942

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111782969) is 1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCN/C(=N\CCc1ccc(OC)cc1O)NC(C)COC.I.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is RULCDFYBIHDOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3.HI/c1-5-17-16(19-12(2)11-21-3)18-9-8-13-6-7-14(22-4)10-15(13)20;/h6-7,10,12,20H,5,8-9,11H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 437.32 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111782969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).