1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide

C19H24Cl2IN3O3 — CID 109492614

IUPAC1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NCC(O)c1cc(Cl)cc(Cl)c1.I
InChIInChI=1S/C19H23Cl2N3O3.HI/c1-3-22-19(23-10-13-8-16(27-2)4-5-17(13)25)24-11-18(26)12-6-14(20)9-15(21)7-12;/h4-9,18,25-26H,3,10-11H2,1-2H3,(H2,22,23,24);1H
InChIKeyQQWCMCWPRGDIML-UHFFFAOYSA-N
MW540.23 g/mol
LogP4.11
Rot. Bonds7

About 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide

1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 109492614) has the molecular formula C19H24Cl2IN3O3 and a molecular weight of 540.23 g/mol. Its IUPAC name is 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID109492614
Molecular FormulaC19H24Cl2IN3O3
Molecular Weight540.23 g/mol
Exact Mass539.02
IUPAC Name1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NCC(O)c1cc(Cl)cc(Cl)c1.I
InChIInChI=1S/C19H23Cl2N3O3.HI/c1-3-22-19(23-10-13-8-16(27-2)4-5-17(13)25)24-11-18(26)12-6-14(20)9-15(21)7-12;/h4-9,18,25-26H,3,10-11H2,1-2H3,(H2,22,23,24);1H
InChIKeyQQWCMCWPRGDIML-UHFFFAOYSA-N
XLogP4.11
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.23
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111794004
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111795332
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111792915
2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111757142
1-ethyl-3-hexyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111792704
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183298
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111757247
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine
CID 109492726
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111793849
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109492218
1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111790874
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111764612

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide (CID 109492614) is 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)ccc1O)NCC(O)c1cc(Cl)cc(Cl)c1.I.
What is the InChIKey of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is QQWCMCWPRGDIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3O3.HI/c1-3-22-19(23-10-13-8-16(27-2)4-5-17(13)25)24-11-18(26)12-6-14(20)9-15(21)7-12;/h4-9,18,25-26H,3,10-11H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 540.23 g/mol, XLogP of 4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109492614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).