[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-[(2,4-difluorobenzoyl)amino]butanoate

C22H24F2N2O5 — CID 55420266

IUPAC[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-[(2,4-difluorobenzoyl)amino]butanoate
SMILESCOc1ccc(C)cc1NC(=O)C(C)OC(=O)CCCNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C22H24F2N2O5/c1-13-6-9-19(30-3)18(11-13)26-21(28)14(2)31-20(27)5-4-10-25-22(29)16-8-7-15(23)12-17(16)24/h6-9,11-12,14H,4-5,10H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyKNQPSSYTCXYWML-UHFFFAOYSA-N
MW434.44 g/mol
LogP3.36
Rot. Bonds9

About [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-[(2,4-difluorobenzoyl)amino]butanoate

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-[(2,4-difluorobenzoyl)amino]butanoate (PubChem CID 55420266) has the molecular formula C22H24F2N2O5 and a molecular weight of 434.44 g/mol. Its IUPAC name is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-[(2,4-difluorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-[(2,4-difluorobenzoyl)amino]butanoate
PubChem CID55420266
Molecular FormulaC22H24F2N2O5
Molecular Weight434.44 g/mol
Exact Mass434.17
IUPAC Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-[(2,4-difluorobenzoyl)amino]butanoate
SMILESCOc1ccc(C)cc1NC(=O)C(C)OC(=O)CCCNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C22H24F2N2O5/c1-13-6-9-19(30-3)18(11-13)26-21(28)14(2)31-20(27)5-4-10-25-22(29)16-8-7-15(23)12-17(16)24/h6-9,11-12,14H,4-5,10H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyKNQPSSYTCXYWML-UHFFFAOYSA-N
XLogP3.36
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-[(2,4-difluorobenzoyl)amino]butanoate with MolForge

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Related Compounds

[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 9308275
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975987
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
CID 9310669
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728377
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 8879304
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735942
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 46618877
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212587
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2602043
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 42969391
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2,4-difluorobenzoate
CID 4853977
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738271

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-[(2,4-difluorobenzoyl)amino]butanoate?
The IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-[(2,4-difluorobenzoyl)amino]butanoate (CID 55420266) is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-[(2,4-difluorobenzoyl)amino]butanoate.
What is the SMILES notation for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-[(2,4-difluorobenzoyl)amino]butanoate?
The canonical SMILES for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-[(2,4-difluorobenzoyl)amino]butanoate is COc1ccc(C)cc1NC(=O)C(C)OC(=O)CCCNC(=O)c1ccc(F)cc1F.
What is the InChIKey of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-[(2,4-difluorobenzoyl)amino]butanoate?
The InChIKey is KNQPSSYTCXYWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O5/c1-13-6-9-19(30-3)18(11-13)26-21(28)14(2)31-20(27)5-4-10-25-22(29)16-8-7-15(23)12-17(16)24/h6-9,11-12,14H,4-5,10H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-[(2,4-difluorobenzoyl)amino]butanoate?
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-[(2,4-difluorobenzoyl)amino]butanoate has a molecular weight of 434.44 g/mol, XLogP of 3.36, 9 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-[(2,4-difluorobenzoyl)amino]butanoate is sourced from PubChem (CID 55420266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).