1-[2-(3-chlorophenoxy)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide

C16H24ClIN6O — CID 111419192

IUPAC1-[2-(3-chlorophenoxy)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCc1nnc(C)n1C)N(C)CCOc1cccc(Cl)c1.I
InChIInChI=1S/C16H23ClN6O.HI/c1-12-20-21-15(23(12)4)11-19-16(18-2)22(3)8-9-24-14-7-5-6-13(17)10-14;/h5-7,10H,8-9,11H2,1-4H3,(H,18,19);1H
InChIKeyVKQZSJYUWGALGK-UHFFFAOYSA-N
MW478.77 g/mol
LogP2.48
Rot. Bonds6

About 1-[2-(3-chlorophenoxy)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide

1-[2-(3-chlorophenoxy)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111419192) has the molecular formula C16H24ClIN6O and a molecular weight of 478.77 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111419192
Molecular FormulaC16H24ClIN6O
Molecular Weight478.77 g/mol
Exact Mass478.07
IUPAC Name1-[2-(3-chlorophenoxy)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCc1nnc(C)n1C)N(C)CCOc1cccc(Cl)c1.I
InChIInChI=1S/C16H23ClN6O.HI/c1-12-20-21-15(23(12)4)11-19-16(18-2)22(3)8-9-24-14-7-5-6-13(17)10-14;/h5-7,10H,8-9,11H2,1-4H3,(H,18,19);1H
InChIKeyVKQZSJYUWGALGK-UHFFFAOYSA-N
XLogP2.48
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.77
LogP ≤ 52.48
H-Bond Donors ≤ 51
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-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985163
1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111985177
N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111419228
N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111419229
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111308178
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 75468563
1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111520704
1-[2-(4-chlorophenoxy)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine
CID 111308290
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274408
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418144
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 75420952
3-[[3-(2-methoxyethoxy)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273332

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111419192) is 1-[2-(3-chlorophenoxy)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenoxy)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCc1nnc(C)n1C)N(C)CCOc1cccc(Cl)c1.I.
What is the InChIKey of 1-[2-(3-chlorophenoxy)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is VKQZSJYUWGALGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN6O.HI/c1-12-20-21-15(23(12)4)11-19-16(18-2)22(3)8-9-24-14-7-5-6-13(17)10-14;/h5-7,10H,8-9,11H2,1-4H3,(H,18,19);1H.
What are the key properties of 1-[2-(3-chlorophenoxy)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide?
1-[2-(3-chlorophenoxy)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 478.77 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111419192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).