[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methylbutanoate

C16H23NO4 — CID 46512010

IUPAC[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)C(=O)Nc1cc(C)ccc1OC
InChIInChI=1S/C16H23NO4/c1-6-11(3)16(19)21-12(4)15(18)17-13-9-10(2)7-8-14(13)20-5/h7-9,11-12H,6H2,1-5H3,(H,17,18)
InChIKeyCZZQVUDAIVKBBI-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.92
Rot. Bonds6

About [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methylbutanoate

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methylbutanoate (PubChem CID 46512010) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methylbutanoate
PubChem CID46512010
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)C(=O)Nc1cc(C)ccc1OC
InChIInChI=1S/C16H23NO4/c1-6-11(3)16(19)21-12(4)15(18)17-13-9-10(2)7-8-14(13)20-5/h7-9,11-12H,6H2,1-5H3,(H,17,18)
InChIKeyCZZQVUDAIVKBBI-UHFFFAOYSA-N
XLogP2.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-methylphenyl)sulfanylpropanoate
CID 8994935
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate
CID 8994932
(2S)-2-amino-N-(2-methoxy-5-methylphenyl)propanamide
CID 22690513
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958751
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738271
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993770
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418016
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728377
2-amino-N-(2-methoxy-5-methylphenyl)-4-methylpentanamide
CID 24690909
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 9385318
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736404

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methylbutanoate?
The IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methylbutanoate (CID 46512010) is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methylbutanoate?
The canonical SMILES for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methylbutanoate is CCC(C)C(=O)OC(C)C(=O)Nc1cc(C)ccc1OC.
What is the InChIKey of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methylbutanoate?
The InChIKey is CZZQVUDAIVKBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-6-11(3)16(19)21-12(4)15(18)17-13-9-10(2)7-8-14(13)20-5/h7-9,11-12H,6H2,1-5H3,(H,17,18).
What are the key properties of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methylbutanoate?
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methylbutanoate has a molecular weight of 293.36 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 46512010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).