1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine

C21H24ClN5O — CID 111554859

IUPAC1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1nc(-c2ccc(Cl)cc2)no1)NCc1ccc(C)cc1C
InChIInChI=1S/C21H24ClN5O/c1-14-4-5-17(15(2)12-14)13-25-21(23-3)24-11-10-19-26-20(27-28-19)16-6-8-18(22)9-7-16/h4-9,12H,10-11,13H2,1-3H3,(H2,23,24,25)
InChIKeyAWPSUTWKUDNNSY-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.91
Rot. Bonds6

About 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine (PubChem CID 111554859) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
PubChem CID111554859
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1nc(-c2ccc(Cl)cc2)no1)NCc1ccc(C)cc1C
InChIInChI=1S/C21H24ClN5O/c1-14-4-5-17(15(2)12-14)13-25-21(23-3)24-11-10-19-26-20(27-28-19)16-6-8-18(22)9-7-16/h4-9,12H,10-11,13H2,1-3H3,(H2,23,24,25)
InChIKeyAWPSUTWKUDNNSY-UHFFFAOYSA-N
XLogP3.91
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.91
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'}

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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-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111554882
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-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111555023
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine
CID 111982107
1-[2-(2-chlorophenyl)ethyl]-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111612316
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111588142
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111555025
N-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111554731
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111588354
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111982248

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine (CID 111554859) is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine is C/N=C(\NCCc1nc(-c2ccc(Cl)cc2)no1)NCc1ccc(C)cc1C.
What is the InChIKey of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine?
The InChIKey is AWPSUTWKUDNNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-14-4-5-17(15(2)12-14)13-25-21(23-3)24-11-10-19-26-20(27-28-19)16-6-8-18(22)9-7-16/h4-9,12H,10-11,13H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine?
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine has a molecular weight of 397.91 g/mol, XLogP of 3.91, 6 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]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111554859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).