[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C16H19Cl2NO3 — CID 2700939

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)[C@]1(C)CC1(Cl)Cl
InChIInChI=1S/C16H19Cl2NO3/c1-4-11-7-5-6-10(2)13(11)19-12(20)8-22-14(21)15(3)9-16(15,17)18/h5-7H,4,8-9H2,1-3H3,(H,19,20)/t15-/m0/s1
InChIKeyIMMBFDPKAOZOCF-HNNXBMFYSA-N
MW344.24 g/mol
LogP3.62
Rot. Bonds5

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 2700939) has the molecular formula C16H19Cl2NO3 and a molecular weight of 344.24 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID2700939
Molecular FormulaC16H19Cl2NO3
Molecular Weight344.24 g/mol
Exact Mass343.07
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)[C@]1(C)CC1(Cl)Cl
InChIInChI=1S/C16H19Cl2NO3/c1-4-11-7-5-6-10(2)13(11)19-12(20)8-22-14(21)15(3)9-16(15,17)18/h5-7H,4,8-9H2,1-3H3,(H,19,20)/t15-/m0/s1
InChIKeyIMMBFDPKAOZOCF-HNNXBMFYSA-N
XLogP3.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7863902
[2-(2-methylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2466641
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366
[2-(3-methoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619068
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 7170402
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenoxy)acetate
CID 2467910
N-(2-ethyl-6-methylphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
CID 19178089
[2-(2-acetylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 46790009
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413506
N-(2-ethyl-6-methylphenyl)-2-(2-hydroxyethoxy)acetamide
CID 110678275
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983325
[2-oxo-2-(2-phenylanilino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 8899306

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 2700939) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is CCc1cccc(C)c1NC(=O)COC(=O)[C@]1(C)CC1(Cl)Cl.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is IMMBFDPKAOZOCF-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19Cl2NO3/c1-4-11-7-5-6-10(2)13(11)19-12(20)8-22-14(21)15(3)9-16(15,17)18/h5-7H,4,8-9H2,1-3H3,(H,19,20)/t15-/m0/s1.
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 344.24 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 2700939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).