ethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate

C17H23NO4 — CID 52890363

IUPACethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C17H23NO4/c1-3-21-17(20)14-4-6-15(7-5-14)22-12-16(19)18-10-8-13(2)9-11-18/h4-7,13H,3,8-12H2,1-2H3
InChIKeyKSVUVOHRYYHUDD-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.50
Rot. Bonds5

About ethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate

ethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate (PubChem CID 52890363) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is ethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
PubChem CID52890363
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nameethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C17H23NO4/c1-3-21-17(20)14-4-6-15(7-5-14)22-12-16(19)18-10-8-13(2)9-11-18/h4-7,13H,3,8-12H2,1-2H3
InChIKeyKSVUVOHRYYHUDD-UHFFFAOYSA-N
XLogP2.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 18166061
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2380096
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylamino)benzoate
CID 2387369
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2370489
2-[4-(aminomethyl)phenoxy]-1-(4-methylazepan-1-yl)ethanone
CID 63622570
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678453
2-(3,5-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 21173488
2-(4-chloro-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 883850
2-(4-bromo-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 730217
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753277
4-[2-(4-ethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 61421699

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate (CID 52890363) is ethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate is CCOC(=O)c1ccc(OCC(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of ethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate?
The InChIKey is KSVUVOHRYYHUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-21-17(20)14-4-6-15(7-5-14)22-12-16(19)18-10-8-13(2)9-11-18/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate?
ethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate has a molecular weight of 305.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate is sourced from PubChem (CID 52890363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).