[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate

C21H24N2O5 — CID 18092226

IUPAC[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
SMILESCOc1ccc(C)cc1NC(=O)C(C)OC(=O)c1ccc(CNC(C)=O)cc1
InChIInChI=1S/C21H24N2O5/c1-13-5-10-19(27-4)18(11-13)23-20(25)14(2)28-21(26)17-8-6-16(7-9-17)12-22-15(3)24/h5-11,14H,12H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyOISRTRMCPUOLOT-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.82
Rot. Bonds7

About [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate (PubChem CID 18092226) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate.

Molecular Properties

Compound Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
PubChem CID18092226
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
SMILESCOc1ccc(C)cc1NC(=O)C(C)OC(=O)c1ccc(CNC(C)=O)cc1
InChIInChI=1S/C21H24N2O5/c1-13-5-10-19(27-4)18(11-13)23-20(25)14(2)28-21(26)17-8-6-16(7-9-17)12-22-15(3)24/h5-11,14H,12H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyOISRTRMCPUOLOT-UHFFFAOYSA-N
XLogP2.82
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418016
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 46630134
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736404
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736406
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 40812049
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728377
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 8954713
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 25387385
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 2606991
1-(2-methoxy-5-methylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 6467864
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 46790872

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate?
The IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate (CID 18092226) is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate.
What is the SMILES notation for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate?
The canonical SMILES for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate is COc1ccc(C)cc1NC(=O)C(C)OC(=O)c1ccc(CNC(C)=O)cc1.
What is the InChIKey of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate?
The InChIKey is OISRTRMCPUOLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-13-5-10-19(27-4)18(11-13)23-20(25)14(2)28-21(26)17-8-6-16(7-9-17)12-22-15(3)24/h5-11,14H,12H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate?
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate has a molecular weight of 384.43 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate is sourced from PubChem (CID 18092226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).