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

C16H26Cl2IN3OS — CID 109492554

IUPAC2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NCCCCSC.I
InChIInChI=1S/C16H25Cl2N3OS.HI/c1-3-19-16(20-6-4-5-7-23-2)21-11-15(22)12-8-13(17)10-14(18)9-12;/h8-10,15,22H,3-7,11H2,1-2H3,(H2,19,20,21);1H
InChIKeyKWTGBIAASCSTOG-UHFFFAOYSA-N
MW506.28 g/mol
LogP4.34
Rot. Bonds9

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

2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 109492554) has the molecular formula C16H26Cl2IN3OS and a molecular weight of 506.28 g/mol. Its IUPAC name is 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID109492554
Molecular FormulaC16H26Cl2IN3OS
Molecular Weight506.28 g/mol
Exact Mass505.02
IUPAC Name2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NCCCCSC.I
InChIInChI=1S/C16H25Cl2N3OS.HI/c1-3-19-16(20-6-4-5-7-23-2)21-11-15(22)12-8-13(17)10-14(18)9-12;/h8-10,15,22H,3-7,11H2,1-2H3,(H2,19,20,21);1H
InChIKeyKWTGBIAASCSTOG-UHFFFAOYSA-N
XLogP4.34
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.28
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide
CID 109492306
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109492802
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109492399
1-(2-tert-butylsulfinylethyl)-2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 109492368
3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide
CID 109492351
1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111987490
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 109492197
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111986197
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629465
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 109492816
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 109492515
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111757137

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 109492554) is 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NCCCCSC.I.
What is the InChIKey of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is KWTGBIAASCSTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl2N3OS.HI/c1-3-19-16(20-6-4-5-7-23-2)21-11-15(22)12-8-13(17)10-14(18)9-12;/h8-10,15,22H,3-7,11H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 506.28 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 109492554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).