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

C17H23N3O3 — CID 86854175

IUPACethyl 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)Cc1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C17H23N3O3/c1-4-9-20(12-16(21)22-5-2)11-15-18-17(19-23-15)14-8-6-7-13(3)10-14/h6-8,10H,4-5,9,11-12H2,1-3H3
InChIKeySFFJRHSMHMQKEV-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.82
Rot. Bonds8

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

ethyl 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate (PubChem CID 86854175) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate
PubChem CID86854175
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nameethyl 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)Cc1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C17H23N3O3/c1-4-9-20(12-16(21)22-5-2)11-15-18-17(19-23-15)14-8-6-7-13(3)10-14/h6-8,10H,4-5,9,11-12H2,1-3H3
InChIKeySFFJRHSMHMQKEV-UHFFFAOYSA-N
XLogP2.82
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate
CID 86854193
2-(4-iodophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylacetamide
CID 30155292
3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride
CID 119911331
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-naphthalen-1-ylacetamide
CID 7694093
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
CID 71951743
3-ethyl-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylurea
CID 6473563
[4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate
CID 8894691
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 8875038
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-prop-2-ynoxybenzamide
CID 40772017
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(2-methoxyethyl)amino]-N,N-dimethylacetamide
CID 52675924
2-(3,4-dimethylphenoxy)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 8875001
N-ethyl-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8835940

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate?
The IUPAC name of ethyl 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate (CID 86854175) is ethyl 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate?
The canonical SMILES for ethyl 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate is CCCN(CC(=O)OCC)Cc1nc(-c2cccc(C)c2)no1.
What is the InChIKey of ethyl 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate?
The InChIKey is SFFJRHSMHMQKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-4-9-20(12-16(21)22-5-2)11-15-18-17(19-23-15)14-8-6-7-13(3)10-14/h6-8,10H,4-5,9,11-12H2,1-3H3.
What are the key properties of ethyl 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate?
ethyl 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate has a molecular weight of 317.39 g/mol, XLogP of 2.82, 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-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate is sourced from PubChem (CID 86854175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).