1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

C13H18Cl2IN3 — CID 111310355

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NC(C)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C13H17Cl2N3.HI/c1-4-7-17-13(16-3)18-9(2)11-6-5-10(14)8-12(11)15;/h4-6,8-9H,1,7H2,2-3H3,(H2,16,17,18);1H
InChIKeyYNTKJNUGDISANL-UHFFFAOYSA-N
MW414.12 g/mol
LogP4.02
Rot. Bonds4

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111310355) has the molecular formula C13H18Cl2IN3 and a molecular weight of 414.12 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID111310355
Molecular FormulaC13H18Cl2IN3
Molecular Weight414.12 g/mol
Exact Mass412.99
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NC(C)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C13H17Cl2N3.HI/c1-4-7-17-13(16-3)18-9(2)11-6-5-10(14)8-12(11)15;/h4-6,8-9H,1,7H2,2-3H3,(H2,16,17,18);1H
InChIKeyYNTKJNUGDISANL-UHFFFAOYSA-N
XLogP4.02
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.12
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;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-methyl-3-propylguanidine;hydroiodide
CID 111310357
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111310692
3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111310407
methyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111310340
3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111310408
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111310277
4-[[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111310253
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111310609
1-[1-(2,4-dichlorophenyl)ethyl]-2,3-diethylguanidine;hydroiodide
CID 111310127
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111515123
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515124
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111310143

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (CID 111310355) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NC(C)c1ccc(Cl)cc1Cl.I.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is YNTKJNUGDISANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3.HI/c1-4-7-17-13(16-3)18-9(2)11-6-5-10(14)8-12(11)15;/h4-6,8-9H,1,7H2,2-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 414.12 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111310355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).