(2-anilino-2-oxoethyl) 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate

C24H28N2O5 — CID 25431521

IUPAC(2-anilino-2-oxoethyl) 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C24H28N2O5/c1-17-7-6-8-18(2)26(17)23(28)16-30-21-13-11-19(12-14-21)24(29)31-15-22(27)25-20-9-4-3-5-10-20/h3-5,9-14,17-18H,6-8,15-16H2,1-2H3,(H,25,27)/t17-,18-/m1/s1
InChIKeySZGIRTJJBUCEQD-QZTJIDSGSA-N
MW424.50 g/mol
LogP3.65
Rot. Bonds7

About (2-anilino-2-oxoethyl) 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate

(2-anilino-2-oxoethyl) 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate (PubChem CID 25431521) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
PubChem CID25431521
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name(2-anilino-2-oxoethyl) 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C24H28N2O5/c1-17-7-6-8-18(2)26(17)23(28)16-30-21-13-11-19(12-14-21)24(29)31-15-22(27)25-20-9-4-3-5-10-20/h3-5,9-14,17-18H,6-8,15-16H2,1-2H3,(H,25,27)/t17-,18-/m1/s1
InChIKeySZGIRTJJBUCEQD-QZTJIDSGSA-N
XLogP3.65
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-anilino-2-oxoethyl) 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate with MolForge

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Related Compounds

[2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
CID 41175982
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 55308644
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
CID 25429655
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 42900565
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 16507910
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 55308722
[2-[benzyl(ethyl)amino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 16507914
N-(2-aminophenyl)-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 119421973
4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-pyridin-4-ylbenzamide
CID 25352382
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 16507913
N-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]-2-methoxybenzamide
CID 9320436
methyl 2-[[4-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]amino]benzoyl]amino]acetate
CID 55396774

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate?
The IUPAC name of (2-anilino-2-oxoethyl) 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate (CID 25431521) is (2-anilino-2-oxoethyl) 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate is C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)Nc2ccccc2)cc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate?
The InChIKey is SZGIRTJJBUCEQD-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-17-7-6-8-18(2)26(17)23(28)16-30-21-13-11-19(12-14-21)24(29)31-15-22(27)25-20-9-4-3-5-10-20/h3-5,9-14,17-18H,6-8,15-16H2,1-2H3,(H,25,27)/t17-,18-/m1/s1.
What are the key properties of (2-anilino-2-oxoethyl) 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate?
(2-anilino-2-oxoethyl) 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate has a molecular weight of 424.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 25431521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).