ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate

C18H25ClN2O3 — CID 16554662

IUPACethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)Nc2c(C)cc(C)cc2Cl)C1
InChIInChI=1S/C18H25ClN2O3/c1-4-24-18(23)14-6-5-7-21(10-14)11-16(22)20-17-13(3)8-12(2)9-15(17)19/h8-9,14H,4-7,10-11H2,1-3H3,(H,20,22)
InChIKeyAZEUPFIMDPAUCQ-UHFFFAOYSA-N
MW352.86 g/mol
LogP3.17
Rot. Bonds5

About ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate

ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 16554662) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate
PubChem CID16554662
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Nameethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)Nc2c(C)cc(C)cc2Cl)C1
InChIInChI=1S/C18H25ClN2O3/c1-4-24-18(23)14-6-5-7-21(10-14)11-16(22)20-17-13(3)8-12(2)9-15(17)19/h8-9,14H,4-7,10-11H2,1-3H3,(H,20,22)
InChIKeyAZEUPFIMDPAUCQ-UHFFFAOYSA-N
XLogP3.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 82026146
N-(2-aminoethyl)-1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 119917202
2-[3-(aminomethyl)piperidin-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide;hydrochloride
CID 119915863
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
2-[3-(1-aminoethyl)piperidin-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide;hydrochloride
CID 119925776
ethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 8931888
ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8014435
ethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 16554734
ethyl 1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 51288846
ethyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidine-3-carboxylate
CID 51223560
ethyl 1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 16554656
ethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 8532524

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate (CID 16554662) is ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CC(=O)Nc2c(C)cc(C)cc2Cl)C1.
What is the InChIKey of ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is AZEUPFIMDPAUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-4-24-18(23)14-6-5-7-21(10-14)11-16(22)20-17-13(3)8-12(2)9-15(17)19/h8-9,14H,4-7,10-11H2,1-3H3,(H,20,22).
What are the key properties of ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate?
ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 352.86 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 16554662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).