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

C16H22ClN5O — CID 111612625

IUPAC1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C16H22ClN5O/c1-3-4-5-9-19-16(18-2)20-11-14-21-15(22-23-14)12-7-6-8-13(17)10-12/h6-8,10H,3-5,9,11H2,1-2H3,(H2,18,19,20)
InChIKeyWVYYJMKTPSWCNF-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.25
Rot. Bonds7

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

1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-pentylguanidine (PubChem CID 111612625) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-pentylguanidine.

Molecular Properties

Compound Name1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-pentylguanidine
PubChem CID111612625
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C16H22ClN5O/c1-3-4-5-9-19-16(18-2)20-11-14-21-15(22-23-14)12-7-6-8-13(17)10-12/h6-8,10H,3-5,9,11H2,1-2H3,(H2,18,19,20)
InChIKeyWVYYJMKTPSWCNF-UHFFFAOYSA-N
XLogP3.25
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.25
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

1-[2-(2-chlorophenyl)ethyl]-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111612722
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111612510
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111612571
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111612506
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111612595
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111612403
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111612640
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111612518
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111612658
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111588142
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111588089
1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
CID 111612453

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-pentylguanidine?
The IUPAC name of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-pentylguanidine (CID 111612625) is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-pentylguanidine.
What is the SMILES notation for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-pentylguanidine?
The canonical SMILES for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-pentylguanidine is CCCCCN/C(=N\C)NCc1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-pentylguanidine?
The InChIKey is WVYYJMKTPSWCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O/c1-3-4-5-9-19-16(18-2)20-11-14-21-15(22-23-14)12-7-6-8-13(17)10-12/h6-8,10H,3-5,9,11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-pentylguanidine?
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-pentylguanidine has a molecular weight of 335.84 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-pentylguanidine is sourced from PubChem (CID 111612625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).