ethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate

C19H28N2O3 — CID 46631046

IUPACethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(C)C(=O)Nc2ccc(C)cc2C)C1
InChIInChI=1S/C19H28N2O3/c1-5-24-19(23)16-7-6-10-21(12-16)15(4)18(22)20-17-9-8-13(2)11-14(17)3/h8-9,11,15-16H,5-7,10,12H2,1-4H3,(H,20,22)
InChIKeyWKOXXGRNYZNPJA-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.91
Rot. Bonds5

About ethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate

ethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate (PubChem CID 46631046) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is ethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
PubChem CID46631046
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nameethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(C)C(=O)Nc2ccc(C)cc2C)C1
InChIInChI=1S/C19H28N2O3/c1-5-24-19(23)16-7-6-10-21(12-16)15(4)18(22)20-17-9-8-13(2)11-14(17)3/h8-9,11,15-16H,5-7,10,12H2,1-4H3,(H,20,22)
InChIKeyWKOXXGRNYZNPJA-UHFFFAOYSA-N
XLogP2.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46631086
(2R)-2-(azocan-1-yl)-N-(2,4-dimethylphenyl)propanamide
CID 9460338
ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 8532160
ethyl 1-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46800902
ethyl 4-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 9431101
ethyl (3R)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 81338323
ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate
CID 98764431
ethyl (3S)-1-[1-(carbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 81360759
ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 16554666
ethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 9444749
ethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 9444799
ethyl (3R)-1-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]piperidine-3-carboxylate
CID 27069320

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate (CID 46631046) is ethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(C)C(=O)Nc2ccc(C)cc2C)C1.
What is the InChIKey of ethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The InChIKey is WKOXXGRNYZNPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-5-24-19(23)16-7-6-10-21(12-16)15(4)18(22)20-17-9-8-13(2)11-14(17)3/h8-9,11,15-16H,5-7,10,12H2,1-4H3,(H,20,22).
What are the key properties of ethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
ethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 46631046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).