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

C17H22ClN5O — CID 111612263

IUPAC1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-cyclohexyl-2-methylguanidine
SMILESC/N=C(\NCc1nc(-c2ccc(Cl)cc2)no1)NC1CCCCC1
InChIInChI=1S/C17H22ClN5O/c1-19-17(21-14-5-3-2-4-6-14)20-11-15-22-16(23-24-15)12-7-9-13(18)10-8-12/h7-10,14H,2-6,11H2,1H3,(H2,19,20,21)
InChIKeyDVDYEBCEMISHKJ-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.39
Rot. Bonds4

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

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-cyclohexyl-2-methylguanidine (PubChem CID 111612263) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-cyclohexyl-2-methylguanidine.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-cyclohexyl-2-methylguanidine
PubChem CID111612263
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC Name1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-cyclohexyl-2-methylguanidine
SMILESC/N=C(\NCc1nc(-c2ccc(Cl)cc2)no1)NC1CCCCC1
InChIInChI=1S/C17H22ClN5O/c1-19-17(21-14-5-3-2-4-6-14)20-11-15-22-16(23-24-15)12-7-9-13(18)10-8-12/h7-10,14H,2-6,11H2,1H3,(H2,19,20,21)
InChIKeyDVDYEBCEMISHKJ-UHFFFAOYSA-N
XLogP3.39
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.39
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-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(oxan-4-yl)guanidine
CID 119160473
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-cyclohexylacetamide
CID 2989974
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111612169
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-cyclooctylbutanamide
CID 39896911
1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine
CID 111612291
1-[2-(2-chlorophenyl)ethyl]-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111612316
ethyl 4-[[N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111795937
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-N-cyclopentylacetamide
CID 55703457
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-cycloheptylpiperidine-4-carboxamide
CID 38157346
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-cyanocyclopentyl)-2-methylguanidine
CID 119160491
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980632
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111612142

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-cyclohexyl-2-methylguanidine?
The IUPAC name of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-cyclohexyl-2-methylguanidine (CID 111612263) is 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-cyclohexyl-2-methylguanidine.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-cyclohexyl-2-methylguanidine?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-cyclohexyl-2-methylguanidine is C/N=C(\NCc1nc(-c2ccc(Cl)cc2)no1)NC1CCCCC1.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-cyclohexyl-2-methylguanidine?
The InChIKey is DVDYEBCEMISHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O/c1-19-17(21-14-5-3-2-4-6-14)20-11-15-22-16(23-24-15)12-7-9-13(18)10-8-12/h7-10,14H,2-6,11H2,1H3,(H2,19,20,21).
What are the key properties of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-cyclohexyl-2-methylguanidine?
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-cyclohexyl-2-methylguanidine has a molecular weight of 347.85 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-cyclohexyl-2-methylguanidine is sourced from PubChem (CID 111612263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).