1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine

C22H21ClN6O — CID 111982107

IUPAC1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine
SMILESC/N=C(\NCCc1nc(-c2ccc(Cl)cc2)no1)NCc1ccnc2ccccc12
InChIInChI=1S/C22H21ClN6O/c1-24-22(27-14-16-10-12-25-19-5-3-2-4-18(16)19)26-13-11-20-28-21(29-30-20)15-6-8-17(23)9-7-15/h2-10,12H,11,13-14H2,1H3,(H2,24,26,27)
InChIKeyPHEQYEJERJOHRE-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.85
Rot. Bonds6

About 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine (PubChem CID 111982107) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine
PubChem CID111982107
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine
SMILESC/N=C(\NCCc1nc(-c2ccc(Cl)cc2)no1)NCc1ccnc2ccccc12
InChIInChI=1S/C22H21ClN6O/c1-24-22(27-14-16-10-12-25-19-5-3-2-4-18(16)19)26-13-11-20-28-21(29-30-20)15-6-8-17(23)9-7-15/h2-10,12H,11,13-14H2,1H3,(H2,24,26,27)
InChIKeyPHEQYEJERJOHRE-UHFFFAOYSA-N
XLogP3.85
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-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-(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-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111554944
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]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111554859
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]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111982248
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111555025
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine
CID 111968611
N-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111554731
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]quinazolin-4-amine
CID 133295543

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine?
The IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine (CID 111982107) is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine?
The canonical SMILES for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine is C/N=C(\NCCc1nc(-c2ccc(Cl)cc2)no1)NCc1ccnc2ccccc12.
What is the InChIKey of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine?
The InChIKey is PHEQYEJERJOHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c1-24-22(27-14-16-10-12-25-19-5-3-2-4-18(16)19)26-13-11-20-28-21(29-30-20)15-6-8-17(23)9-7-15/h2-10,12H,11,13-14H2,1H3,(H2,24,26,27).
What are the key properties of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine?
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine has a molecular weight of 420.90 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-methyl-3-(quinolin-4-ylmethyl)guanidine is sourced from PubChem (CID 111982107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).