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

C18H26ClN5O — CID 111554879

IUPAC1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-pentylguanidine
SMILESCCCCC/N=C(\NCC)NCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C18H26ClN5O/c1-3-5-6-12-21-18(20-4-2)22-13-11-16-23-17(24-25-16)14-7-9-15(19)10-8-14/h7-10H,3-6,11-13H2,1-2H3,(H2,20,21,22)
InChIKeyJPEZXAVRBSQCBI-UHFFFAOYSA-N
MW363.89 g/mol
LogP3.68
Rot. Bonds9

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

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-pentylguanidine (PubChem CID 111554879) has the molecular formula C18H26ClN5O and a molecular weight of 363.89 g/mol. Its IUPAC name is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-pentylguanidine.

Molecular Properties

Compound Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-pentylguanidine
PubChem CID111554879
Molecular FormulaC18H26ClN5O
Molecular Weight363.89 g/mol
Exact Mass363.18
IUPAC Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-pentylguanidine
SMILESCCCCC/N=C(\NCC)NCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C18H26ClN5O/c1-3-5-6-12-21-18(20-4-2)22-13-11-16-23-17(24-25-16)14-7-9-15(19)10-8-14/h7-10H,3-6,11-13H2,1-2H3,(H2,20,21,22)
InChIKeyJPEZXAVRBSQCBI-UHFFFAOYSA-N
XLogP3.68
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111554753
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-propylguanidine;hydroiodide
CID 111612328
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-propylguanidine
CID 111588295
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]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111554982
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111588015
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109411003
3-(4-chlorophenyl)-5-pentadecyl-1,2,4-oxadiazole
CID 24848734
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-ethyl-2-pentyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554318

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-pentylguanidine?
The IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-pentylguanidine (CID 111554879) is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-pentylguanidine.
What is the SMILES notation for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-pentylguanidine?
The canonical SMILES for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-pentylguanidine is CCCCC/N=C(\NCC)NCCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-pentylguanidine?
The InChIKey is JPEZXAVRBSQCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O/c1-3-5-6-12-21-18(20-4-2)22-13-11-16-23-17(24-25-16)14-7-9-15(19)10-8-14/h7-10H,3-6,11-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-pentylguanidine?
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-pentylguanidine has a molecular weight of 363.89 g/mol, XLogP of 3.68, 9 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]-3-ethyl-2-pentylguanidine is sourced from PubChem (CID 111554879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).