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

C19H21ClIN5O — CID 111554882

IUPAC1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1nc(-c2ccc(Cl)cc2)no1)NCc1ccccc1.I
InChIInChI=1S/C19H20ClN5O.HI/c1-21-19(23-13-14-5-3-2-4-6-14)22-12-11-17-24-18(25-26-17)15-7-9-16(20)10-8-15;/h2-10H,11-13H2,1H3,(H2,21,22,23);1H
InChIKeyRXYVETSYMPGPCY-UHFFFAOYSA-N
MW497.77 g/mol
LogP3.92
Rot. Bonds6

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

1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111554882) has the molecular formula C19H21ClIN5O and a molecular weight of 497.77 g/mol. Its IUPAC name is 1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111554882
Molecular FormulaC19H21ClIN5O
Molecular Weight497.77 g/mol
Exact Mass497.05
IUPAC Name1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1nc(-c2ccc(Cl)cc2)no1)NCc1ccccc1.I
InChIInChI=1S/C19H20ClN5O.HI/c1-21-19(23-13-14-5-3-2-4-6-14)22-12-11-17-24-18(25-26-17)15-7-9-16(20)10-8-15;/h2-10H,11-13H2,1H3,(H2,21,22,23);1H
InChIKeyRXYVETSYMPGPCY-UHFFFAOYSA-N
XLogP3.92
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.77
LogP ≤ 53.92
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-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111554944
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111982248
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111555023
1-[2-(2-chlorophenyl)ethyl]-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111612316
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine
CID 111982107
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111555037
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111555033
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111554859
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111588142
2-benzyl-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine
CID 111554815
1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine
CID 110952976
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111612169

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide (CID 111554882) is 1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1nc(-c2ccc(Cl)cc2)no1)NCc1ccccc1.I.
What is the InChIKey of 1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is RXYVETSYMPGPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O.HI/c1-21-19(23-13-14-5-3-2-4-6-14)22-12-11-17-24-18(25-26-17)15-7-9-16(20)10-8-15;/h2-10H,11-13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide?
1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 497.77 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111554882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).