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

C16H23ClIN5O — CID 111809531

IUPAC1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CC/N=C(\N)NCCc1nc(-c2ccc(Cl)cc2)no1.I
InChIInChI=1S/C16H22ClN5O.HI/c1-11(2)7-9-19-16(18)20-10-8-14-21-15(22-23-14)12-3-5-13(17)6-4-12;/h3-6,11H,7-10H2,1-2H3,(H3,18,19,20);1H
InChIKeyXFLQCPHSYKXYMZ-UHFFFAOYSA-N
MW463.75 g/mol
LogP3.50
Rot. Bonds7

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

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111809531) has the molecular formula C16H23ClIN5O and a molecular weight of 463.75 g/mol. Its IUPAC name is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111809531
Molecular FormulaC16H23ClIN5O
Molecular Weight463.75 g/mol
Exact Mass463.06
IUPAC Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CC/N=C(\N)NCCc1nc(-c2ccc(Cl)cc2)no1.I
InChIInChI=1S/C16H22ClN5O.HI/c1-11(2)7-9-19-16(18)20-10-8-14-21-15(22-23-14)12-3-5-13(17)6-4-12;/h3-6,11H,7-10H2,1-2H3,(H3,18,19,20);1H
InChIKeyXFLQCPHSYKXYMZ-UHFFFAOYSA-N
XLogP3.50
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.75
LogP ≤ 53.50
H-Bond Donors ≤ 52
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-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine
CID 111809518
2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-(3-methylbutyl)guanidine
CID 110032010
2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111809441
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclobutylmethyl)guanidine
CID 111809570
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-propylguanidine;hydroiodide
CID 111813793
(2S)-2-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentanamide
CID 119782360
2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide
CID 111588350
1-tert-butyl-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111809572
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111814891
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111612222
2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111111928
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111809524

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide (CID 111809531) is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide is CC(C)CC/N=C(\N)NCCc1nc(-c2ccc(Cl)cc2)no1.I.
What is the InChIKey of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is XFLQCPHSYKXYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O.HI/c1-11(2)7-9-19-16(18)20-10-8-14-21-15(22-23-14)12-3-5-13(17)6-4-12;/h3-6,11H,7-10H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 463.75 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111809531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).