[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate

C22H24ClNO3 — CID 3428865

IUPAC[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate
SMILESCc1ccc(NC(=O)C(OC(=O)C2CCCCC2)c2ccccc2)cc1Cl
InChIInChI=1S/C22H24ClNO3/c1-15-12-13-18(14-19(15)23)24-21(25)20(16-8-4-2-5-9-16)27-22(26)17-10-6-3-7-11-17/h2,4-5,8-9,12-14,17,20H,3,6-7,10-11H2,1H3,(H,24,25)
InChIKeyFSVKZNVJLHCPRQ-UHFFFAOYSA-N
MW385.89 g/mol
LogP5.45
Rot. Bonds5

About [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate

[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate (PubChem CID 3428865) has the molecular formula C22H24ClNO3 and a molecular weight of 385.89 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate
PubChem CID3428865
Molecular FormulaC22H24ClNO3
Molecular Weight385.89 g/mol
Exact Mass385.14
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate
SMILESCc1ccc(NC(=O)C(OC(=O)C2CCCCC2)c2ccccc2)cc1Cl
InChIInChI=1S/C22H24ClNO3/c1-15-12-13-18(14-19(15)23)24-21(25)20(16-8-4-2-5-9-16)27-22(26)17-10-6-3-7-11-17/h2,4-5,8-9,12-14,17,20H,3,6-7,10-11H2,1H3,(H,24,25)
InChIKeyFSVKZNVJLHCPRQ-UHFFFAOYSA-N
XLogP5.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.89
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2410695
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863182
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate
CID 4168101
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate
CID 8019081
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863188
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate
CID 37167988
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631518
[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083766
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083767
[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 46697181
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 6282314

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate (CID 3428865) is [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate is Cc1ccc(NC(=O)C(OC(=O)C2CCCCC2)c2ccccc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate?
The InChIKey is FSVKZNVJLHCPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO3/c1-15-12-13-18(14-19(15)23)24-21(25)20(16-8-4-2-5-9-16)27-22(26)17-10-6-3-7-11-17/h2,4-5,8-9,12-14,17,20H,3,6-7,10-11H2,1H3,(H,24,25).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate?
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate has a molecular weight of 385.89 g/mol, XLogP of 5.45, 5 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-oxo-1-phenylethyl] cyclohexanecarboxylate is sourced from PubChem (CID 3428865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).