[2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclobutanecarboxylate

C14H16ClNO3 — CID 2432486

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclobutanecarboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CCC2)cc1Cl
InChIInChI=1S/C14H16ClNO3/c1-9-5-6-11(7-12(9)15)16-13(17)8-19-14(18)10-3-2-4-10/h5-7,10H,2-4,8H2,1H3,(H,16,17)
InChIKeyIEGVWHMOISXXMD-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.93
Rot. Bonds4

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclobutanecarboxylate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclobutanecarboxylate (PubChem CID 2432486) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclobutanecarboxylate
PubChem CID2432486
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclobutanecarboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CCC2)cc1Cl
InChIInChI=1S/C14H16ClNO3/c1-9-5-6-11(7-12(9)15)16-13(17)8-19-14(18)10-3-2-4-10/h5-7,10H,2-4,8H2,1H3,(H,16,17)
InChIKeyIEGVWHMOISXXMD-UHFFFAOYSA-N
XLogP2.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Pentanochlor
CID 16826
[2-(3-Chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863733
[2-(2-Chloro-4,6-dimethylanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 8019219
[1-(3,5-Dichloroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 24686379
[2-(5-Chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2335922
[2-(4-Chloroanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 2380251
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] pentanoate
CID 2458262
[2-(2-Chloro-4-methylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2380699
[1-(3-Chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 3650521
Ethyl [(5-chloro-2-methylphenyl)amino](oxo)acetate
CID 2268211
[2-(5-Chloro-2-methylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2335924
N-(3-chloro-4-methylphenyl)-2-methoxyacetamide
CID 836498

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclobutanecarboxylate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclobutanecarboxylate (CID 2432486) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclobutanecarboxylate is Cc1ccc(NC(=O)COC(=O)C2CCC2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclobutanecarboxylate?
The InChIKey is IEGVWHMOISXXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-9-5-6-11(7-12(9)15)16-13(17)8-19-14(18)10-3-2-4-10/h5-7,10H,2-4,8H2,1H3,(H,16,17).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclobutanecarboxylate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclobutanecarboxylate has a molecular weight of 281.74 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclobutanecarboxylate is sourced from PubChem (CID 2432486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).