[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylanilino)benzoate

C25H26N2O3 — CID 7752626

IUPAC[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylanilino)benzoate
SMILESCc1cccc(Nc2ccccc2C(=O)O[C@H](C)C(=O)N(C)c2ccccc2)c1C
InChIInChI=1S/C25H26N2O3/c1-17-11-10-16-22(18(17)2)26-23-15-9-8-14-21(23)25(29)30-19(3)24(28)27(4)20-12-6-5-7-13-20/h5-16,19,26H,1-4H3/t19-/m1/s1
InChIKeyUGSFKQLZALFCAV-LJQANCHMSA-N
MW402.49 g/mol
LogP5.26
Rot. Bonds6

About [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylanilino)benzoate

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylanilino)benzoate (PubChem CID 7752626) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylanilino)benzoate.

Molecular Properties

Compound Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylanilino)benzoate
PubChem CID7752626
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylanilino)benzoate
SMILESCc1cccc(Nc2ccccc2C(=O)O[C@H](C)C(=O)N(C)c2ccccc2)c1C
InChIInChI=1S/C25H26N2O3/c1-17-11-10-16-22(18(17)2)26-23-15-9-8-14-21(23)25(29)30-19(3)24(28)27(4)20-12-6-5-7-13-20/h5-16,19,26H,1-4H3/t19-/m1/s1
InChIKeyUGSFKQLZALFCAV-LJQANCHMSA-N
XLogP5.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2,3-dimethylanilino)benzoate
CID 7602262
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797953
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2519746
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate
CID 2600932
2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate
CID 29248727
[1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 18226718
[1-(N-methylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 6915166
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,3-dimethylanilino)benzoate
CID 2568929
CID 10739949
CID 10739949
4-O-methyl 2-O-[1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17399935
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 7376908
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626159

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylanilino)benzoate?
The IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylanilino)benzoate (CID 7752626) is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylanilino)benzoate.
What is the SMILES notation for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylanilino)benzoate?
The canonical SMILES for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylanilino)benzoate is Cc1cccc(Nc2ccccc2C(=O)O[C@H](C)C(=O)N(C)c2ccccc2)c1C.
What is the InChIKey of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylanilino)benzoate?
The InChIKey is UGSFKQLZALFCAV-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-17-11-10-16-22(18(17)2)26-23-15-9-8-14-21(23)25(29)30-19(3)24(28)27(4)20-12-6-5-7-13-20/h5-16,19,26H,1-4H3/t19-/m1/s1.
What are the key properties of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylanilino)benzoate?
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylanilino)benzoate has a molecular weight of 402.49 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylanilino)benzoate is sourced from PubChem (CID 7752626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).