[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate

C25H25NO4 — CID 9064849

IUPAC[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)O[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)c1
InChIInChI=1S/C25H25NO4/c1-17-12-13-18(2)22(14-17)26-24(27)23(20-9-5-4-6-10-20)30-25(28)21-11-7-8-19(15-21)16-29-3/h4-15,23H,16H2,1-3H3,(H,26,27)/t23-/m0/s1
InChIKeyZJOMPJHQWNCKEA-QHCPKHFHSA-N
MW403.48 g/mol
LogP4.99
Rot. Bonds7

About [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate (PubChem CID 9064849) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
PubChem CID9064849
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)O[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)c1
InChIInChI=1S/C25H25NO4/c1-17-12-13-18(2)22(14-17)26-24(27)23(20-9-5-4-6-10-20)30-25(28)21-11-7-8-19(15-21)16-29-3/h4-15,23H,16H2,1-3H3,(H,26,27)/t23-/m0/s1
InChIKeyZJOMPJHQWNCKEA-QHCPKHFHSA-N
XLogP4.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 18197155
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9065094
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9065111
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486663
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
CID 42967572
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 46648968
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-nitrobenzoate
CID 7759450
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513203
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 43024209

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate?
The IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate (CID 9064849) is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate.
What is the SMILES notation for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate?
The canonical SMILES for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate is COCc1cccc(C(=O)O[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate?
The InChIKey is ZJOMPJHQWNCKEA-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25NO4/c1-17-12-13-18(2)22(14-17)26-24(27)23(20-9-5-4-6-10-20)30-25(28)21-11-7-8-19(15-21)16-29-3/h4-15,23H,16H2,1-3H3,(H,26,27)/t23-/m0/s1.
What are the key properties of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate?
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate has a molecular weight of 403.48 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate is sourced from PubChem (CID 9064849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).