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

C17H19ClN6O — CID 119160491

IUPAC1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-cyanocyclopentyl)-2-methylguanidine
SMILESC/N=C(\NCc1nc(-c2cccc(Cl)c2)no1)NC1CCCC1C#N
InChIInChI=1S/C17H19ClN6O/c1-20-17(22-14-7-3-5-12(14)9-19)21-10-15-23-16(24-25-15)11-4-2-6-13(18)8-11/h2,4,6,8,12,14H,3,5,7,10H2,1H3,(H2,20,21,22)
InChIKeyUFTUEGBEERIDAE-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.75
Rot. Bonds4

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

1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-cyanocyclopentyl)-2-methylguanidine (PubChem CID 119160491) has the molecular formula C17H19ClN6O and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-cyanocyclopentyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-cyanocyclopentyl)-2-methylguanidine
PubChem CID119160491
Molecular FormulaC17H19ClN6O
Molecular Weight358.83 g/mol
Exact Mass358.13
IUPAC Name1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-cyanocyclopentyl)-2-methylguanidine
SMILESC/N=C(\NCc1nc(-c2cccc(Cl)c2)no1)NC1CCCC1C#N
InChIInChI=1S/C17H19ClN6O/c1-20-17(22-14-7-3-5-12(14)9-19)21-10-15-23-16(24-25-15)11-4-2-6-13(18)8-11/h2,4,6,8,12,14H,3,5,7,10H2,1H3,(H2,20,21,22)
InChIKeyUFTUEGBEERIDAE-UHFFFAOYSA-N
XLogP2.75
TPSA99.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.75
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-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111588047
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-pentylguanidine
CID 111612625
ethyl 4-[[N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111795937
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111612640
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111612595
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111612506
1-[2-(2-chlorophenyl)ethyl]-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111612722
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-cyclohexyl-2-methylguanidine
CID 111612263
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111612571
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111612518
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2-cyanocyclopentyl)-2-methylguanidine
CID 119160515
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111612403

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-cyanocyclopentyl)-2-methylguanidine?
The IUPAC name of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-cyanocyclopentyl)-2-methylguanidine (CID 119160491) is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-cyanocyclopentyl)-2-methylguanidine.
What is the SMILES notation for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-cyanocyclopentyl)-2-methylguanidine?
The canonical SMILES for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-cyanocyclopentyl)-2-methylguanidine is C/N=C(\NCc1nc(-c2cccc(Cl)c2)no1)NC1CCCC1C#N.
What is the InChIKey of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-cyanocyclopentyl)-2-methylguanidine?
The InChIKey is UFTUEGBEERIDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O/c1-20-17(22-14-7-3-5-12(14)9-19)21-10-15-23-16(24-25-15)11-4-2-6-13(18)8-11/h2,4,6,8,12,14H,3,5,7,10H2,1H3,(H2,20,21,22).
What are the key properties of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-cyanocyclopentyl)-2-methylguanidine?
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-cyanocyclopentyl)-2-methylguanidine has a molecular weight of 358.83 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-cyanocyclopentyl)-2-methylguanidine is sourced from PubChem (CID 119160491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).