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

C19H28ClIN6O — CID 136923605

IUPAC1-[2-(4-chlorophenoxy)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CCn1cnnc1CC)N(C)CCOc1ccc(Cl)cc1.I
InChIInChI=1S/C19H27ClN6O.HI/c1-4-10-21-19(22-11-12-26-15-23-24-18(26)5-2)25(3)13-14-27-17-8-6-16(20)7-9-17;/h4,6-9,15H,1,5,10-14H2,2-3H3,(H,21,22);1H
InChIKeyCKEVHCVYVYLTOH-UHFFFAOYSA-N
MW518.83 g/mol
LogP3.25
Rot. Bonds10

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

1-[2-(4-chlorophenoxy)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136923605) has the molecular formula C19H28ClIN6O and a molecular weight of 518.83 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID136923605
Molecular FormulaC19H28ClIN6O
Molecular Weight518.83 g/mol
Exact Mass518.11
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CCn1cnnc1CC)N(C)CCOc1ccc(Cl)cc1.I
InChIInChI=1S/C19H27ClN6O.HI/c1-4-10-21-19(22-11-12-26-15-23-24-18(26)5-2)25(3)13-14-27-17-8-6-16(20)7-9-17;/h4,6-9,15H,1,5,10-14H2,2-3H3,(H,21,22);1H
InChIKeyCKEVHCVYVYLTOH-UHFFFAOYSA-N
XLogP3.25
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.83
LogP ≤ 53.25
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111520704
1-benzyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine
CID 136924475
2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine
CID 136923687
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide
CID 111308273
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine
CID 111513958
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111308410
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine
CID 111517264
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483316
1-[2-(4-chlorophenoxy)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine
CID 111308290
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515031
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111513991
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111308178

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 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) is 1-[2-(4-chlorophenoxy)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\CCn1cnnc1CC)N(C)CCOc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is CKEVHCVYVYLTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN6O.HI/c1-4-10-21-19(22-11-12-26-15-23-24-18(26)5-2)25(3)13-14-27-17-8-6-16(20)7-9-17;/h4,6-9,15H,1,5,10-14H2,2-3H3,(H,21,22);1H.
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide?
1-[2-(4-chlorophenoxy)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 518.83 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136923605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).