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

C16H20ClN3O3 — CID 86854193

IUPACethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)Cc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C16H20ClN3O3/c1-3-8-20(11-15(21)22-4-2)10-14-18-16(19-23-14)12-6-5-7-13(17)9-12/h5-7,9H,3-4,8,10-11H2,1-2H3
InChIKeyOCYVSUQJHPSNED-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.17
Rot. Bonds8

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

ethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate (PubChem CID 86854193) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is ethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate
PubChem CID86854193
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Nameethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)Cc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C16H20ClN3O3/c1-3-8-20(11-15(21)22-4-2)10-14-18-16(19-23-14)12-6-5-7-13(17)9-12/h5-7,9H,3-4,8,10-11H2,1-2H3
InChIKeyOCYVSUQJHPSNED-UHFFFAOYSA-N
XLogP3.17
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate
CID 86854175
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(2-methoxyethyl)amino]-N,N-dimethylacetamide
CID 52675924
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 78807499
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate
CID 114857982
ethyl 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanimidate
CID 67070690
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 9043871
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(dimethylsulfamoyl)-N-methylmethanamine
CID 126819172
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-hydroxybenzoate
CID 9412685
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-chloro-2-fluorobenzoate
CID 8664385
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethylazetidin-3-amine
CID 66181534
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanehydrazide
CID 67071022

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate?
The IUPAC name of ethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate (CID 86854193) is ethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate?
The canonical SMILES for ethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate is CCCN(CC(=O)OCC)Cc1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of ethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate?
The InChIKey is OCYVSUQJHPSNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-3-8-20(11-15(21)22-4-2)10-14-18-16(19-23-14)12-6-5-7-13(17)9-12/h5-7,9H,3-4,8,10-11H2,1-2H3.
What are the key properties of ethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate?
ethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate has a molecular weight of 337.81 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate is sourced from PubChem (CID 86854193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).