2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide

C15H21ClIN5O — CID 111813791

IUPAC2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCCc1nc(-c2cccc(Cl)c2)no1)N(C)C.I
InChIInChI=1S/C15H20ClN5O.HI/c1-20(2)15(21(3)4)17-9-8-13-18-14(19-22-13)11-6-5-7-12(16)10-11;/h5-7,10H,8-9H2,1-4H3;1H
InChIKeyXXALHTDHVKYCFG-UHFFFAOYSA-N
MW449.72 g/mol
LogP3.03
Rot. Bonds4

About 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide

2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide (PubChem CID 111813791) has the molecular formula C15H21ClIN5O and a molecular weight of 449.72 g/mol. Its IUPAC name is 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
PubChem CID111813791
Molecular FormulaC15H21ClIN5O
Molecular Weight449.72 g/mol
Exact Mass449.05
IUPAC Name2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCCc1nc(-c2cccc(Cl)c2)no1)N(C)C.I
InChIInChI=1S/C15H20ClN5O.HI/c1-20(2)15(21(3)4)17-9-8-13-18-14(19-22-13)11-6-5-7-12(16)10-11;/h5-7,10H,8-9H2,1-4H3;1H
InChIKeyXXALHTDHVKYCFG-UHFFFAOYSA-N
XLogP3.03
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.72
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-tert-butyl-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111813808
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111813747
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-propylguanidine;hydroiodide
CID 111813793
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111813767
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111813757
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111813803
2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide
CID 111588350
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-propylguanidine
CID 111588295
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111813785
1-(2-chlorophenyl)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 27097699
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine
CID 111588095

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The IUPAC name of 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide (CID 111813791) is 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide is CN(C)C(=NCCc1nc(-c2cccc(Cl)c2)no1)N(C)C.I.
What is the InChIKey of 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The InChIKey is XXALHTDHVKYCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O.HI/c1-20(2)15(21(3)4)17-9-8-13-18-14(19-22-13)11-6-5-7-12(16)10-11;/h5-7,10H,8-9H2,1-4H3;1H.
What are the key properties of 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide has a molecular weight of 449.72 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide is sourced from PubChem (CID 111813791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).