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

C15H22Cl2IN3O — CID 109492515

IUPAC2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NC1CC1C.I
InChIInChI=1S/C15H21Cl2N3O.HI/c1-3-18-15(20-13-4-9(13)2)19-8-14(21)10-5-11(16)7-12(17)6-10;/h5-7,9,13-14,21H,3-4,8H2,1-2H3,(H2,18,19,20);1H
InChIKeyXBZUKUFOVLQDAJ-UHFFFAOYSA-N
MW458.17 g/mol
LogP3.61
Rot. Bonds5

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

2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (PubChem CID 109492515) has the molecular formula C15H22Cl2IN3O and a molecular weight of 458.17 g/mol. Its IUPAC name is 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
PubChem CID109492515
Molecular FormulaC15H22Cl2IN3O
Molecular Weight458.17 g/mol
Exact Mass457.02
IUPAC Name2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NC1CC1C.I
InChIInChI=1S/C15H21Cl2N3O.HI/c1-3-18-15(20-13-4-9(13)2)19-8-14(21)10-5-11(16)7-12(17)6-10;/h5-7,9,13-14,21H,3-4,8H2,1-2H3,(H2,18,19,20);1H
InChIKeyXBZUKUFOVLQDAJ-UHFFFAOYSA-N
XLogP3.61
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.17
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 119141972
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide
CID 109492560
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111622665
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109492721
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 109492554
3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide
CID 109492351
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide
CID 109492306
1-(2-tert-butylsulfinylethyl)-2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 109492368
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 109492313
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962180
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109492802
2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 119155537

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (CID 109492515) is 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is CCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NC1CC1C.I.
What is the InChIKey of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The InChIKey is XBZUKUFOVLQDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O.HI/c1-3-18-15(20-13-4-9(13)2)19-8-14(21)10-5-11(16)7-12(17)6-10;/h5-7,9,13-14,21H,3-4,8H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide has a molecular weight of 458.17 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 109492515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).