ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate

C22H27NO4 — CID 75046363

IUPACethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate
SMILESCCOC(=O)C(Nc1ccc(OC)cc1)C(C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C22H27NO4/c1-5-27-22(25)20(23-17-11-13-18(26-4)14-12-17)19(15(2)3)21(24)16-9-7-6-8-10-16/h6-15,19-20,23H,5H2,1-4H3
InChIKeyOGJOOCHUSKLCJR-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.19
Rot. Bonds9

About ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate

ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate (PubChem CID 75046363) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate
PubChem CID75046363
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nameethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate
SMILESCCOC(=O)C(Nc1ccc(OC)cc1)C(C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C22H27NO4/c1-5-27-22(25)20(23-17-11-13-18(26-4)14-12-17)19(15(2)3)21(24)16-9-7-6-8-10-16/h6-15,19-20,23H,5H2,1-4H3
InChIKeyOGJOOCHUSKLCJR-UHFFFAOYSA-N
XLogP4.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
CID 134918536
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
ethyl 2-(3-methoxyanilino)-3-methylbutanoate
CID 61317894
anisole;ethyl 2-methylpropanoate
CID 177064087
ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate
CID 11451165
ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate
CID 24805796
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586
(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
CID 54496950

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate?
The IUPAC name of ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate (CID 75046363) is ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate.
What is the SMILES notation for ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate?
The canonical SMILES for ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate is CCOC(=O)C(Nc1ccc(OC)cc1)C(C(=O)c1ccccc1)C(C)C.
What is the InChIKey of ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate?
The InChIKey is OGJOOCHUSKLCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-5-27-22(25)20(23-17-11-13-18(26-4)14-12-17)19(15(2)3)21(24)16-9-7-6-8-10-16/h6-15,19-20,23H,5H2,1-4H3.
What are the key properties of ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate?
ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate has a molecular weight of 369.46 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate is sourced from PubChem (CID 75046363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).