2-[(2,4-dichlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide

C16H23Cl2IN6O — CID 111540996

IUPAC2-[(2,4-dichlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCc1nnc(C)n1C.I
InChIInChI=1S/C16H22Cl2N6O.HI/c1-11-22-23-15(24(11)2)10-21-16(19-6-7-25-3)20-9-12-4-5-13(17)8-14(12)18;/h4-5,8H,6-7,9-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyXWDRCPLSJIZZAB-UHFFFAOYSA-N
MW513.21 g/mol
LogP2.93
Rot. Bonds7

About 2-[(2,4-dichlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide

2-[(2,4-dichlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 111540996) has the molecular formula C16H23Cl2IN6O and a molecular weight of 513.21 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID111540996
Molecular FormulaC16H23Cl2IN6O
Molecular Weight513.21 g/mol
Exact Mass512.04
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCc1nnc(C)n1C.I
InChIInChI=1S/C16H22Cl2N6O.HI/c1-11-22-23-15(24(11)2)10-21-16(19-6-7-25-3)20-9-12-4-5-13(17)8-14(12)18;/h4-5,8H,6-7,9-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyXWDRCPLSJIZZAB-UHFFFAOYSA-N
XLogP2.93
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.21
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111766090
2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111720510
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111491771
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 111770083
1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111174817
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111197712
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3,3-diphenylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111541337
1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111769458
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111491377
2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111540105
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111769978
2-[(2,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111880236

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide (CID 111540996) is 2-[(2,4-dichlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide is COCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCc1nnc(C)n1C.I.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is XWDRCPLSJIZZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N6O.HI/c1-11-22-23-15(24(11)2)10-21-16(19-6-7-25-3)20-9-12-4-5-13(17)8-14(12)18;/h4-5,8H,6-7,9-10H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
2-[(2,4-dichlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 513.21 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111540996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).