[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate

C21H31NO5 — CID 55316250

IUPAC[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OC(C)C(=O)N2CCCCC2CC)cc1OCC
InChIInChI=1S/C21H31NO5/c1-5-17-10-8-9-13-22(17)20(23)15(4)27-21(24)16-11-12-18(25-6-2)19(14-16)26-7-3/h11-12,14-15,17H,5-10,13H2,1-4H3
InChIKeyREUNNEWPVYQBEQ-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.82
Rot. Bonds8

About [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate

[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate (PubChem CID 55316250) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate.

Molecular Properties

Compound Name[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
PubChem CID55316250
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OC(C)C(=O)N2CCCCC2CC)cc1OCC
InChIInChI=1S/C21H31NO5/c1-5-17-10-8-9-13-22(17)20(23)15(4)27-21(24)16-11-12-18(25-6-2)19(14-16)26-7-3/h11-12,14-15,17H,5-10,13H2,1-4H3
InChIKeyREUNNEWPVYQBEQ-UHFFFAOYSA-N
XLogP3.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55385932
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 42973604
2-[2-ethoxy-4-(2-ethylpiperidine-1-carbonyl)phenoxy]-1-piperidin-1-ylethanone
CID 112760204
[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416204
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55307988
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734799
N-(3,4-diethoxyphenyl)-2-(2-ethylpiperidin-1-yl)-2-oxoacetamide
CID 108519859
(2-ethylpiperidin-1-yl)-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112760228
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 11932259
(1-morpholin-4-yl-1-oxopropan-2-yl) 3-ethoxy-4-propoxybenzoate
CID 55326204
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 42903801
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 42973524

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate?
The IUPAC name of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate (CID 55316250) is [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate.
What is the SMILES notation for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate?
The canonical SMILES for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)OC(C)C(=O)N2CCCCC2CC)cc1OCC.
What is the InChIKey of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate?
The InChIKey is REUNNEWPVYQBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-5-17-10-8-9-13-22(17)20(23)15(4)27-21(24)16-11-12-18(25-6-2)19(14-16)26-7-3/h11-12,14-15,17H,5-10,13H2,1-4H3.
What are the key properties of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate?
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate has a molecular weight of 377.48 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate is sourced from PubChem (CID 55316250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).