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

C15H18ClN5O — CID 111612120

IUPAC2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/Cc1nc(-c2ccc(Cl)cc2)no1)NCC
InChIInChI=1S/C15H18ClN5O/c1-3-9-18-15(17-4-2)19-10-13-20-14(21-22-13)11-5-7-12(16)8-6-11/h3,5-8H,1,4,9-10H2,2H3,(H2,17,18,19)
InChIKeyPQECQSZAMXQRTR-UHFFFAOYSA-N
MW319.80 g/mol
LogP2.63
Rot. Bonds6

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

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine (PubChem CID 111612120) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine
PubChem CID111612120
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/Cc1nc(-c2ccc(Cl)cc2)no1)NCC
InChIInChI=1S/C15H18ClN5O/c1-3-9-18-15(17-4-2)19-10-13-20-14(21-22-13)11-5-7-12(16)8-6-11/h3,5-8H,1,4,9-10H2,2H3,(H2,17,18,19)
InChIKeyPQECQSZAMXQRTR-UHFFFAOYSA-N
XLogP2.63
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 52.63
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111612328
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-pentylguanidine
CID 111612213
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111791942
2-benzyl-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine
CID 111554815
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111612105
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111612296
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111554982
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111612150
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111612313
4-[[[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111612185
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111612145
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111554753

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine?
The IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine (CID 111612120) is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine is C=CCN/C(=N/Cc1nc(-c2ccc(Cl)cc2)no1)NCC.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine?
The InChIKey is PQECQSZAMXQRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O/c1-3-9-18-15(17-4-2)19-10-13-20-14(21-22-13)11-5-7-12(16)8-6-11/h3,5-8H,1,4,9-10H2,2H3,(H2,17,18,19).
What are the key properties of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine?
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine has a molecular weight of 319.80 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine is sourced from PubChem (CID 111612120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).