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

C16H20ClN5O — CID 111809570

IUPAC1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclobutylmethyl)guanidine
SMILESN/C(=N\CC1CCC1)NCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H20ClN5O/c17-13-6-4-12(5-7-13)15-21-14(23-22-15)8-9-19-16(18)20-10-11-2-1-3-11/h4-7,11H,1-3,8-10H2,(H3,18,19,20)
InChIKeyWLFOKQJVGAKNJY-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.64
Rot. Bonds6

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

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclobutylmethyl)guanidine (PubChem CID 111809570) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclobutylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclobutylmethyl)guanidine
PubChem CID111809570
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclobutylmethyl)guanidine
SMILESN/C(=N\CC1CCC1)NCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H20ClN5O/c17-13-6-4-12(5-7-13)15-21-14(23-22-15)8-9-19-16(18)20-10-11-2-1-3-11/h4-7,11H,1-3,8-10H2,(H3,18,19,20)
InChIKeyWLFOKQJVGAKNJY-UHFFFAOYSA-N
XLogP2.64
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.64
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-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111809524
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111554753
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine
CID 111809518
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexanecarboxamide
CID 4897572
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111809531
3-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119782319
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111555018
cis-(1R,2S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131462
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119322806
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111612222
(3R,6S)-1-acetyl-6-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]azepane-3-carboxamide
CID 165425694
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111111918

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclobutylmethyl)guanidine?
The IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclobutylmethyl)guanidine (CID 111809570) is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclobutylmethyl)guanidine.
What is the SMILES notation for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclobutylmethyl)guanidine?
The canonical SMILES for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclobutylmethyl)guanidine is N/C(=N\CC1CCC1)NCCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclobutylmethyl)guanidine?
The InChIKey is WLFOKQJVGAKNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O/c17-13-6-4-12(5-7-13)15-21-14(23-22-15)8-9-19-16(18)20-10-11-2-1-3-11/h4-7,11H,1-3,8-10H2,(H3,18,19,20).
What are the key properties of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclobutylmethyl)guanidine?
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclobutylmethyl)guanidine has a molecular weight of 333.82 g/mol, XLogP of 2.64, 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-(cyclobutylmethyl)guanidine is sourced from PubChem (CID 111809570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).