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

C16H20ClN5O2 — CID 119160473

IUPAC1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(oxan-4-yl)guanidine
SMILESC/N=C(\NCc1nc(-c2ccc(Cl)cc2)no1)NC1CCOCC1
InChIInChI=1S/C16H20ClN5O2/c1-18-16(20-13-6-8-23-9-7-13)19-10-14-21-15(22-24-14)11-2-4-12(17)5-3-11/h2-5,13H,6-10H2,1H3,(H2,18,19,20)
InChIKeyIFCBUXJNPANVPJ-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.23
Rot. Bonds4

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

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(oxan-4-yl)guanidine (PubChem CID 119160473) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(oxan-4-yl)guanidine.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(oxan-4-yl)guanidine
PubChem CID119160473
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC Name1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(oxan-4-yl)guanidine
SMILESC/N=C(\NCc1nc(-c2ccc(Cl)cc2)no1)NC1CCOCC1
InChIInChI=1S/C16H20ClN5O2/c1-18-16(20-13-6-8-23-9-7-13)19-10-14-21-15(22-24-14)11-2-4-12(17)5-3-11/h2-5,13H,6-10H2,1H3,(H2,18,19,20)
InChIKeyIFCBUXJNPANVPJ-UHFFFAOYSA-N
XLogP2.23
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.23
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-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-cyclohexyl-2-methylguanidine
CID 111612263
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111612169
1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine
CID 111612291
2-amino-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120793827
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
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111612142
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
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 2991645
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylurea
CID 6463409
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-cyclohexylacetamide
CID 2989974
1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111554882

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(oxan-4-yl)guanidine?
The IUPAC name of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(oxan-4-yl)guanidine (CID 119160473) is 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(oxan-4-yl)guanidine.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(oxan-4-yl)guanidine?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(oxan-4-yl)guanidine is C/N=C(\NCc1nc(-c2ccc(Cl)cc2)no1)NC1CCOCC1.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(oxan-4-yl)guanidine?
The InChIKey is IFCBUXJNPANVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O2/c1-18-16(20-13-6-8-23-9-7-13)19-10-14-21-15(22-24-14)11-2-4-12(17)5-3-11/h2-5,13H,6-10H2,1H3,(H2,18,19,20).
What are the key properties of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(oxan-4-yl)guanidine?
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(oxan-4-yl)guanidine has a molecular weight of 349.82 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(oxan-4-yl)guanidine is sourced from PubChem (CID 119160473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).