1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide

C17H28Cl2IN3O — CID 111822946

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide
SMILESCCC(CC)(CCO)C/N=C(\N)NC(C)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C17H27Cl2N3O.HI/c1-4-17(5-2,8-9-23)11-21-16(20)22-12(3)14-7-6-13(18)10-15(14)19;/h6-7,10,12,23H,4-5,8-9,11H2,1-3H3,(H3,20,21,22);1H
InChIKeyMCLYMKOBGXZWPA-UHFFFAOYSA-N
MW488.24 g/mol
LogP4.77
Rot. Bonds8

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide

1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide (PubChem CID 111822946) has the molecular formula C17H28Cl2IN3O and a molecular weight of 488.24 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide
PubChem CID111822946
Molecular FormulaC17H28Cl2IN3O
Molecular Weight488.24 g/mol
Exact Mass487.07
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide
SMILESCCC(CC)(CCO)C/N=C(\N)NC(C)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C17H27Cl2N3O.HI/c1-4-17(5-2,8-9-23)11-21-16(20)22-12(3)14-7-6-13(18)10-15(14)19;/h6-7,10,12,23H,4-5,8-9,11H2,1-3H3,(H3,20,21,22);1H
InChIKeyMCLYMKOBGXZWPA-UHFFFAOYSA-N
XLogP4.77
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.24
LogP ≤ 54.77
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'}

Analyze 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 111072627
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111100780
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111801711
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 120913701
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-(3-methylsulfanylpropyl)guanidine
CID 111800726
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
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111088685
2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111821556

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide (CID 111822946) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide is CCC(CC)(CCO)C/N=C(\N)NC(C)c1ccc(Cl)cc1Cl.I.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide?
The InChIKey is MCLYMKOBGXZWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl2N3O.HI/c1-4-17(5-2,8-9-23)11-21-16(20)22-12(3)14-7-6-13(18)10-15(14)19;/h6-7,10,12,23H,4-5,8-9,11H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide?
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide has a molecular weight of 488.24 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 111822946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).