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

C15H20ClN5O — CID 111809518

IUPAC1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C15H20ClN5O/c1-10(2)9-19-15(17)18-8-7-13-20-14(21-22-13)11-3-5-12(16)6-4-11/h3-6,10H,7-9H2,1-2H3,(H3,17,18,19)
InChIKeyISGBDTMYOCFZJS-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.49
Rot. Bonds6

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

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine (PubChem CID 111809518) has the molecular formula C15H20ClN5O and a molecular weight of 321.81 g/mol. Its IUPAC name is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine
PubChem CID111809518
Molecular FormulaC15H20ClN5O
Molecular Weight321.81 g/mol
Exact Mass321.14
IUPAC Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C15H20ClN5O/c1-10(2)9-19-15(17)18-8-7-13-20-14(21-22-13)11-3-5-12(16)6-4-11/h3-6,10H,7-9H2,1-2H3,(H3,17,18,19)
InChIKeyISGBDTMYOCFZJS-UHFFFAOYSA-N
XLogP2.49
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.49
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]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111809531
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclobutylmethyl)guanidine
CID 111809570
(2S)-2-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentanamide
CID 119782360
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111809524
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111814891
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111612222
2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111111928
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-propylguanidine;hydroiodide
CID 111813793
3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1-dimethylurea
CID 110324015
1-tert-butyl-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111809572
2-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methoxypropanamide
CID 120989493
2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-(3-methylbutyl)guanidine
CID 110032010

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine (CID 111809518) is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\N)NCCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine?
The InChIKey is ISGBDTMYOCFZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O/c1-10(2)9-19-15(17)18-8-7-13-20-14(21-22-13)11-3-5-12(16)6-4-11/h3-6,10H,7-9H2,1-2H3,(H3,17,18,19).
What are the key properties of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine?
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine has a molecular weight of 321.81 g/mol, XLogP of 2.49, 6 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-(2-methylpropyl)guanidine is sourced from PubChem (CID 111809518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).