[2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate

C16H20ClNO3 — CID 2335922

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)C1CCCCC1
InChIInChI=1S/C16H20ClNO3/c1-11-7-8-13(17)9-14(11)18-15(19)10-21-16(20)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,18,19)
InChIKeyRBPDUDWTAHBFDX-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.71
Rot. Bonds4

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 2335922) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate
PubChem CID2335922
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)C1CCCCC1
InChIInChI=1S/C16H20ClNO3/c1-11-7-8-13(17)9-14(11)18-15(19)10-21-16(20)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,18,19)
InChIKeyRBPDUDWTAHBFDX-UHFFFAOYSA-N
XLogP3.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-methoxyacetamide
CID 795634
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2431096
[2-(3-Chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863733
3-(7-Chloro-2-oxo-3-phenyl-1,2-dihydro-quinolin-4-yl)-propionic acid methyl ester
CID 10497454
[2-(2-Methylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 1690080
N-(5-chloro-2-methylphenyl)-2-ethoxyacetamide
CID 1731788
[2-(4-Methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2335004
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2355202
[2-(4-Ethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2356404
[2-(2,6-Difluoroanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2359467
[2-(4-Acetamidoanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2375779
[2-(4-Chloroanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 2380251

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate (CID 2335922) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate is Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CCCCC1.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate?
The InChIKey is RBPDUDWTAHBFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-11-7-8-13(17)9-14(11)18-15(19)10-21-16(20)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,18,19).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 309.79 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate is sourced from PubChem (CID 2335922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).