2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

C22H28ClIN6O — CID 111540105

IUPAC2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(=N/Cc2cccc(Cl)c2)NCc2nnc(C)n2C)cc1.I
InChIInChI=1S/C22H27ClN6O.HI/c1-16-27-28-21(29(16)2)15-26-22(25-14-18-5-4-6-19(23)13-18)24-12-11-17-7-9-20(30-3)10-8-17;/h4-10,13H,11-12,14-15H2,1-3H3,(H2,24,25,26);1H
InChIKeyDYNXYLBRWDQMBN-UHFFFAOYSA-N
MW554.86 g/mol
LogP3.88
Rot. Bonds8

About 2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111540105) has the molecular formula C22H28ClIN6O and a molecular weight of 554.86 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111540105
Molecular FormulaC22H28ClIN6O
Molecular Weight554.86 g/mol
Exact Mass554.11
IUPAC Name2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(=N/Cc2cccc(Cl)c2)NCc2nnc(C)n2C)cc1.I
InChIInChI=1S/C22H27ClN6O.HI/c1-16-27-28-21(29(16)2)15-26-22(25-14-18-5-4-6-19(23)13-18)24-12-11-17-7-9-20(30-3)10-8-17;/h4-10,13H,11-12,14-15H2,1-3H3,(H2,24,25,26);1H
InChIKeyDYNXYLBRWDQMBN-UHFFFAOYSA-N
XLogP3.88
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.86
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)guanidine
CID 111538335
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]-3-[(4-methoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111770130
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111769978
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine
CID 111494892
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589762
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111767848
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-hexyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111539147
1-[2-(cyclohexen-1-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111769613
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111770108
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111182721
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111340432

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111540105) is 2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is COc1ccc(CCN/C(=N/Cc2cccc(Cl)c2)NCc2nnc(C)n2C)cc1.I.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is DYNXYLBRWDQMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O.HI/c1-16-27-28-21(29(16)2)15-26-22(25-14-18-5-4-6-19(23)13-18)24-12-11-17-7-9-20(30-3)10-8-17;/h4-10,13H,11-12,14-15H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 554.86 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111540105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).