1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide

C18H28ClIN6O — CID 111520704

IUPAC1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCn1cnnc1CC)N(C)CCOc1cccc(Cl)c1.I
InChIInChI=1S/C18H27ClN6O.HI/c1-4-17-23-22-14-25(17)10-9-21-18(20-5-2)24(3)11-12-26-16-8-6-7-15(19)13-16;/h6-8,13-14H,4-5,9-12H2,1-3H3,(H,20,21);1H
InChIKeyGBFSEGUKPDBWOD-UHFFFAOYSA-N
MW506.82 g/mol
LogP3.09
Rot. Bonds9

About 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide

1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide (PubChem CID 111520704) has the molecular formula C18H28ClIN6O and a molecular weight of 506.82 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
PubChem CID111520704
Molecular FormulaC18H28ClIN6O
Molecular Weight506.82 g/mol
Exact Mass506.11
IUPAC Name1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCn1cnnc1CC)N(C)CCOc1cccc(Cl)c1.I
InChIInChI=1S/C18H27ClN6O.HI/c1-4-17-23-22-14-25(17)10-9-21-18(20-5-2)24(3)11-12-26-16-8-6-7-15(19)13-16;/h6-8,13-14H,4-5,9-12H2,1-3H3,(H,20,21);1H
InChIKeyGBFSEGUKPDBWOD-UHFFFAOYSA-N
XLogP3.09
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.82
LogP ≤ 53.09
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

1-[2-(4-chlorophenoxy)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide
CID 136923605
1-[2-(3-chlorophenoxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111699558
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine
CID 111513958
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
CID 111514980
2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111419205
1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111698714
1-[2-(3-chlorophenoxy)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 109393027
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111513991
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111513992
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483316
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenoxyethyl)guanidine
CID 111509961
1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide
CID 111419208

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide (CID 111520704) is 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CCn1cnnc1CC)N(C)CCOc1cccc(Cl)c1.I.
What is the InChIKey of 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide?
The InChIKey is GBFSEGUKPDBWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6O.HI/c1-4-17-23-22-14-25(17)10-9-21-18(20-5-2)24(3)11-12-26-16-8-6-7-15(19)13-16;/h6-8,13-14H,4-5,9-12H2,1-3H3,(H,20,21);1H.
What are the key properties of 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide?
1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide has a molecular weight of 506.82 g/mol, XLogP of 3.09, 9 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-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111520704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).