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

C16H20ClN5O — CID 111588047

IUPAC1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
SMILESC/N=C(\NCCc1nc(-c2cccc(Cl)c2)no1)NC1CC1C
InChIInChI=1S/C16H20ClN5O/c1-10-8-13(10)20-16(18-2)19-7-6-14-21-15(22-23-14)11-4-3-5-12(17)9-11/h3-5,9-10,13H,6-8H2,1-2H3,(H2,18,19,20)
InChIKeyFJLGAEPLFDUCQF-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.51
Rot. Bonds5

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

1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine (PubChem CID 111588047) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine.

Molecular Properties

Compound Name1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
PubChem CID111588047
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
SMILESC/N=C(\NCCc1nc(-c2cccc(Cl)c2)no1)NC1CC1C
InChIInChI=1S/C16H20ClN5O/c1-10-8-13(10)20-16(18-2)19-7-6-14-21-15(22-23-14)11-4-3-5-12(17)9-11/h3-5,9-10,13H,6-8H2,1-2H3,(H2,18,19,20)
InChIKeyFJLGAEPLFDUCQF-UHFFFAOYSA-N
XLogP2.51
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.51
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-(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]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111588357
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111588248
1-[2-(2-chlorophenyl)ethyl]-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111612722
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111588354
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111588342
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-propylguanidine
CID 111588295
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-cyanocyclopentyl)-2-methylguanidine
CID 119160491
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]-2-methyl-3-pentylguanidine
CID 111612625
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111588089
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485685

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The IUPAC name of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine (CID 111588047) is 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine.
What is the SMILES notation for 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The canonical SMILES for 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine is C/N=C(\NCCc1nc(-c2cccc(Cl)c2)no1)NC1CC1C.
What is the InChIKey of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The InChIKey is FJLGAEPLFDUCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O/c1-10-8-13(10)20-16(18-2)19-7-6-14-21-15(22-23-14)11-4-3-5-12(17)9-11/h3-5,9-10,13H,6-8H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine has a molecular weight of 333.82 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine is sourced from PubChem (CID 111588047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).