[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

C22H25ClN2O4 — CID 7133427

IUPAC[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)Nc1ccc(C(=O)N(C)C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O4/c1-14(2)20(15-5-9-17(23)10-6-15)22(28)29-13-19(26)24-18-11-7-16(8-12-18)21(27)25(3)4/h5-12,14,20H,13H2,1-4H3,(H,24,26)/t20-/m0/s1
InChIKeyXSQHATCDPPXFMJ-FQEVSTJZSA-N
MW416.91 g/mol
LogP3.96
Rot. Bonds7

About [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 7133427) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID7133427
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)Nc1ccc(C(=O)N(C)C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O4/c1-14(2)20(15-5-9-17(23)10-6-15)22(28)29-13-19(26)24-18-11-7-16(8-12-18)21(27)25(3)4/h5-12,14,20H,13H2,1-4H3,(H,24,26)/t20-/m0/s1
InChIKeyXSQHATCDPPXFMJ-FQEVSTJZSA-N
XLogP3.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133428
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133431
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133361
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821284
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 7782647
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133437
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133203
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209299
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509050
[2-(2-chloroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133350
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209221
4-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-N,N-diethylbenzamide
CID 8503860

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (CID 7133427) is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(C(=O)N(C)C)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is XSQHATCDPPXFMJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-14(2)20(15-5-9-17(23)10-6-15)22(28)29-13-19(26)24-18-11-7-16(8-12-18)21(27)25(3)4/h5-12,14,20H,13H2,1-4H3,(H,24,26)/t20-/m0/s1.
What are the key properties of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 416.91 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 7133427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).