[2-(N-cyclohexylanilino)-2-oxoethyl] 3,4-dichlorobenzoate

C21H21Cl2NO3 — CID 7873389

IUPAC[2-(N-cyclohexylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
SMILESO=C(OCC(=O)N(c1ccccc1)C1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2NO3/c22-18-12-11-15(13-19(18)23)21(26)27-14-20(25)24(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3-4,7-8,11-13,17H,2,5-6,9-10,14H2
InChIKeyFFJKVUJOPAVBEJ-UHFFFAOYSA-N
MW406.31 g/mol
LogP5.52
Rot. Bonds5

About [2-(N-cyclohexylanilino)-2-oxoethyl] 3,4-dichlorobenzoate

[2-(N-cyclohexylanilino)-2-oxoethyl] 3,4-dichlorobenzoate (PubChem CID 7873389) has the molecular formula C21H21Cl2NO3 and a molecular weight of 406.31 g/mol. Its IUPAC name is [2-(N-cyclohexylanilino)-2-oxoethyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-(N-cyclohexylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
PubChem CID7873389
Molecular FormulaC21H21Cl2NO3
Molecular Weight406.31 g/mol
Exact Mass405.09
IUPAC Name[2-(N-cyclohexylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
SMILESO=C(OCC(=O)N(c1ccccc1)C1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2NO3/c22-18-12-11-15(13-19(18)23)21(26)27-14-20(25)24(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3-4,7-8,11-13,17H,2,5-6,9-10,14H2
InChIKeyFFJKVUJOPAVBEJ-UHFFFAOYSA-N
XLogP5.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(cycloheptylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2430435
N-cyclohexyl-2-[2-[2-(N-cyclohexylanilino)-2-oxoethoxy]phenoxy]-N-phenylacetamide
CID 102017753
[2-(N-cyclohexylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7235303
2-(4-benzoylphenoxy)-N-cyclohexyl-N-phenylacetamide
CID 7717735
N-cyclohexyl-N-phenylcarbamoyl chloride
CID 18329458
[2-(4-chloro-N-cyclohexylanilino)-2-oxoethyl] acetate
CID 21157145
[2-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187028
[2-(N-cyclohexylanilino)-2-oxoethyl] 2-(3-acetylphenoxy)acetate
CID 7902946
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 7043290
[2-(N-cyclohexylanilino)-2-oxoethyl] 2-(1-adamantyl)acetate
CID 7695229
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867468
[2-(N-cyclohexylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 16520659

Frequently Asked Questions

What is the IUPAC name of [2-(N-cyclohexylanilino)-2-oxoethyl] 3,4-dichlorobenzoate?
The IUPAC name of [2-(N-cyclohexylanilino)-2-oxoethyl] 3,4-dichlorobenzoate (CID 7873389) is [2-(N-cyclohexylanilino)-2-oxoethyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [2-(N-cyclohexylanilino)-2-oxoethyl] 3,4-dichlorobenzoate?
The canonical SMILES for [2-(N-cyclohexylanilino)-2-oxoethyl] 3,4-dichlorobenzoate is O=C(OCC(=O)N(c1ccccc1)C1CCCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(N-cyclohexylanilino)-2-oxoethyl] 3,4-dichlorobenzoate?
The InChIKey is FFJKVUJOPAVBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO3/c22-18-12-11-15(13-19(18)23)21(26)27-14-20(25)24(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3-4,7-8,11-13,17H,2,5-6,9-10,14H2.
What are the key properties of [2-(N-cyclohexylanilino)-2-oxoethyl] 3,4-dichlorobenzoate?
[2-(N-cyclohexylanilino)-2-oxoethyl] 3,4-dichlorobenzoate has a molecular weight of 406.31 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-cyclohexylanilino)-2-oxoethyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 7873389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).