1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine

C17H22ClN5O — CID 111554753

IUPAC1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1CC1)NCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C17H22ClN5O/c1-2-19-17(21-11-12-3-4-12)20-10-9-15-22-16(23-24-15)13-5-7-14(18)8-6-13/h5-8,12H,2-4,9-11H2,1H3,(H2,19,20,21)
InChIKeyQBTQTCKYDQXHCP-UHFFFAOYSA-N
MW347.85 g/mol
LogP2.90
Rot. Bonds7

About 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine (PubChem CID 111554753) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
PubChem CID111554753
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1CC1)NCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C17H22ClN5O/c1-2-19-17(21-11-12-3-4-12)20-10-9-15-22-16(23-24-15)13-5-7-14(18)8-6-13/h5-8,12H,2-4,9-11H2,1H3,(H2,19,20,21)
InChIKeyQBTQTCKYDQXHCP-UHFFFAOYSA-N
XLogP2.90
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.90
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-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111555018
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-pentylguanidine
CID 111554879
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclobutylmethyl)guanidine
CID 111809570
2-benzyl-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine
CID 111554815
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
CID 111982071
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-propylguanidine;hydroiodide
CID 111612328
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109411003
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-pentylguanidine
CID 111612213
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111982068
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-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-propylguanidine
CID 111588295

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine?
The IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine (CID 111554753) is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine.
What is the SMILES notation for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine?
The canonical SMILES for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine is CCN/C(=N\CC1CC1)NCCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine?
The InChIKey is QBTQTCKYDQXHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O/c1-2-19-17(21-11-12-3-4-12)20-10-9-15-22-16(23-24-15)13-5-7-14(18)8-6-13/h5-8,12H,2-4,9-11H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine?
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine has a molecular weight of 347.85 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-(cyclopropylmethyl)-3-ethylguanidine is sourced from PubChem (CID 111554753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).