methyl 4-[3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methylbenzoate

C21H29N3O4 — CID 58443164

IUPACmethyl 4-[3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methylbenzoate
SMILESCCc1noc(N2CCC(CCCOc3ccc(C(=O)OC)c(C)c3)CC2)n1
InChIInChI=1S/C21H29N3O4/c1-4-19-22-21(28-23-19)24-11-9-16(10-12-24)6-5-13-27-17-7-8-18(15(2)14-17)20(25)26-3/h7-8,14,16H,4-6,9-13H2,1-3H3
InChIKeyRKVFMPIBQAXAAT-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.80
Rot. Bonds8

About methyl 4-[3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methylbenzoate

methyl 4-[3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methylbenzoate (PubChem CID 58443164) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 4-[3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methylbenzoate
PubChem CID58443164
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Namemethyl 4-[3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methylbenzoate
SMILESCCc1noc(N2CCC(CCCOc3ccc(C(=O)OC)c(C)c3)CC2)n1
InChIInChI=1S/C21H29N3O4/c1-4-19-22-21(28-23-19)24-11-9-16(10-12-24)6-5-13-27-17-7-8-18(15(2)14-17)20(25)26-3/h7-8,14,16H,4-6,9-13H2,1-3H3
InChIKeyRKVFMPIBQAXAAT-UHFFFAOYSA-N
XLogP3.80
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide
CID 24986467
methyl 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-fluorobenzoate
CID 67454824
5-[4-[3-(3-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole
CID 24963865
2-methyl-N-oxo-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzamide
CID 88854142
4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 24989778
4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)benzamide
CID 67388748
N-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 67319674
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone
CID 58415171
N-(3-amino-2-hydroxypropyl)-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 67319567
4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid
CID 59161816
4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 67319659
N-cyclopentyl-4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 58354841

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methylbenzoate?
The IUPAC name of methyl 4-[3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methylbenzoate (CID 58443164) is methyl 4-[3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methylbenzoate?
The canonical SMILES for methyl 4-[3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methylbenzoate is CCc1noc(N2CCC(CCCOc3ccc(C(=O)OC)c(C)c3)CC2)n1.
What is the InChIKey of methyl 4-[3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methylbenzoate?
The InChIKey is RKVFMPIBQAXAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-4-19-22-21(28-23-19)24-11-9-16(10-12-24)6-5-13-27-17-7-8-18(15(2)14-17)20(25)26-3/h7-8,14,16H,4-6,9-13H2,1-3H3.
What are the key properties of methyl 4-[3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methylbenzoate?
methyl 4-[3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methylbenzoate has a molecular weight of 387.48 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methylbenzoate is sourced from PubChem (CID 58443164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).