[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

C25H28N2O4 — CID 8911995

IUPAC[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOc1ccccc1NC(=O)[C@@H](OC(=O)c1cc(C)n(CC)c1C)c1ccccc1
InChIInChI=1S/C25H28N2O4/c1-5-27-17(3)16-20(18(27)4)25(29)31-23(19-12-8-7-9-13-19)24(28)26-21-14-10-11-15-22(21)30-6-2/h7-16,23H,5-6H2,1-4H3,(H,26,28)/t23-/m0/s1
InChIKeyBMWAITJVZJOSNB-QHCPKHFHSA-N
MW420.51 g/mol
LogP5.06
Rot. Bonds8

About [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8911995) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8911995
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOc1ccccc1NC(=O)[C@@H](OC(=O)c1cc(C)n(CC)c1C)c1ccccc1
InChIInChI=1S/C25H28N2O4/c1-5-27-17(3)16-20(18(27)4)25(29)31-23(19-12-8-7-9-13-19)24(28)26-21-14-10-11-15-22(21)30-6-2/h7-16,23H,5-6H2,1-4H3,(H,26,28)/t23-/m0/s1
InChIKeyBMWAITJVZJOSNB-QHCPKHFHSA-N
XLogP5.06
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2390960
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981819
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methylquinoline-4-carboxylate
CID 41136561
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate
CID 4004793
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-bromo-2-fluorobenzoate
CID 46797013
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate
CID 16568840
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537822
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 55318659
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7506876
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55768909
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449610
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 2504162

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (CID 8911995) is [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is CCOc1ccccc1NC(=O)[C@@H](OC(=O)c1cc(C)n(CC)c1C)c1ccccc1.
What is the InChIKey of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is BMWAITJVZJOSNB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-5-27-17(3)16-20(18(27)4)25(29)31-23(19-12-8-7-9-13-19)24(28)26-21-14-10-11-15-22(21)30-6-2/h7-16,23H,5-6H2,1-4H3,(H,26,28)/t23-/m0/s1.
What are the key properties of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8911995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).