[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate

C21H23ClN2O4 — CID 7969333

IUPAC[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C21H23ClN2O4/c1-14(2)15-8-10-16(11-9-15)21(27)28-13-20(26)24(3)12-19(25)23-18-7-5-4-6-17(18)22/h4-11,14H,12-13H2,1-3H3,(H,23,25)
InChIKeyWEEYHYLZXLTSHU-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.72
Rot. Bonds7

About [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate

[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate (PubChem CID 7969333) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
PubChem CID7969333
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C21H23ClN2O4/c1-14(2)15-8-10-16(11-9-15)21(27)28-13-20(26)24(3)12-19(25)23-18-7-5-4-6-17(18)22/h4-11,14H,12-13H2,1-3H3,(H,23,25)
InChIKeyWEEYHYLZXLTSHU-UHFFFAOYSA-N
XLogP3.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylbenzoate
CID 7972255
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxybenzoate
CID 7862045
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 2662604
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386888
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4832314
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] propanoate
CID 7851347
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2665829
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 24979932
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507765
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2531594
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55308289
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472397

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate (CID 7969333) is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The InChIKey is WEEYHYLZXLTSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-14(2)15-8-10-16(11-9-15)21(27)28-13-20(26)24(3)12-19(25)23-18-7-5-4-6-17(18)22/h4-11,14H,12-13H2,1-3H3,(H,23,25).
What are the key properties of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate?
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate has a molecular weight of 402.88 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 7969333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).