[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-pyrrol-1-ylbenzoate

C22H22N2O3 — CID 40689647

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-pyrrol-1-ylbenzoate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C22H22N2O3/c1-16(2)19-10-3-4-11-20(19)23-21(25)15-27-22(26)17-8-7-9-18(14-17)24-12-5-6-13-24/h3-14,16H,15H2,1-2H3,(H,23,25)
InChIKeyDYBIXJFCLYZWTK-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.40
Rot. Bonds6

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-pyrrol-1-ylbenzoate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-pyrrol-1-ylbenzoate (PubChem CID 40689647) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-pyrrol-1-ylbenzoate
PubChem CID40689647
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-pyrrol-1-ylbenzoate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C22H22N2O3/c1-16(2)19-10-3-4-11-20(19)23-21(25)15-27-22(26)17-8-7-9-18(14-17)24-12-5-6-13-24/h3-14,16H,15H2,1-2H3,(H,23,25)
InChIKeyDYBIXJFCLYZWTK-UHFFFAOYSA-N
XLogP4.40
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(trifluoromethyl)benzoate
CID 7506590
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-pyrrol-1-ylbenzoate
CID 18199730
[2-oxo-2-(2-propan-2-ylanilino)ethyl] pyridine-3-carboxylate
CID 1088668
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate
CID 3255017
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580291
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate
CID 2112543
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501340
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973955
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 2566413
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate
CID 8863539
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-pyrrol-1-ylbenzoate
CID 18276004
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782520

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-pyrrol-1-ylbenzoate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-pyrrol-1-ylbenzoate (CID 40689647) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-pyrrol-1-ylbenzoate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-pyrrol-1-ylbenzoate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-pyrrol-1-ylbenzoate is CC(C)c1ccccc1NC(=O)COC(=O)c1cccc(-n2cccc2)c1.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-pyrrol-1-ylbenzoate?
The InChIKey is DYBIXJFCLYZWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-16(2)19-10-3-4-11-20(19)23-21(25)15-27-22(26)17-8-7-9-18(14-17)24-12-5-6-13-24/h3-14,16H,15H2,1-2H3,(H,23,25).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-pyrrol-1-ylbenzoate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-pyrrol-1-ylbenzoate has a molecular weight of 362.43 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-pyrrol-1-ylbenzoate is sourced from PubChem (CID 40689647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).