1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide

C19H24Cl2IN3O3 — CID 111801171

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCOc1cc(OC)cc(C(O)C/N=C(\N)NC(C)c2ccc(Cl)cc2Cl)c1.I
InChIInChI=1S/C19H23Cl2N3O3.HI/c1-11(16-5-4-13(20)8-17(16)21)24-19(22)23-10-18(25)12-6-14(26-2)9-15(7-12)27-3;/h4-9,11,18,25H,10H2,1-3H3,(H3,22,23,24);1H
InChIKeyIETCWJPGPJPMBK-UHFFFAOYSA-N
MW540.23 g/mol
LogP4.33
Rot. Bonds7

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide

1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide (PubChem CID 111801171) has the molecular formula C19H24Cl2IN3O3 and a molecular weight of 540.23 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide
PubChem CID111801171
Molecular FormulaC19H24Cl2IN3O3
Molecular Weight540.23 g/mol
Exact Mass539.02
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCOc1cc(OC)cc(C(O)C/N=C(\N)NC(C)c2ccc(Cl)cc2Cl)c1.I
InChIInChI=1S/C19H23Cl2N3O3.HI/c1-11(16-5-4-13(20)8-17(16)21)24-19(22)23-10-18(25)12-6-14(26-2)9-15(7-12)27-3;/h4-9,11,18,25H,10H2,1-3H3,(H3,22,23,24);1H
InChIKeyIETCWJPGPJPMBK-UHFFFAOYSA-N
XLogP4.33
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.23
LogP ≤ 54.33
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-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111058274
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111070289
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096623
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111801711
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide
CID 120727976
3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 111072627
1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine
CID 111800726
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide
CID 111822946
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111802911
1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111026517
1-[1-(2,4-dichlorophenyl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111022400

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide (CID 111801171) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide is COc1cc(OC)cc(C(O)C/N=C(\N)NC(C)c2ccc(Cl)cc2Cl)c1.I.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The InChIKey is IETCWJPGPJPMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3O3.HI/c1-11(16-5-4-13(20)8-17(16)21)24-19(22)23-10-18(25)12-6-14(26-2)9-15(7-12)27-3;/h4-9,11,18,25H,10H2,1-3H3,(H3,22,23,24);1H.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide?
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide has a molecular weight of 540.23 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide is sourced from PubChem (CID 111801171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).