[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate

C22H27NO4 — CID 46619102

IUPAC[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OC(C)C(=O)Nc2cc(C)ccc2C)c1
InChIInChI=1S/C22H27NO4/c1-15-7-5-8-19(13-15)26-12-6-9-21(24)27-18(4)22(25)23-20-14-16(2)10-11-17(20)3/h5,7-8,10-11,13-14,18H,6,9,12H2,1-4H3,(H,23,25)
InChIKeyFOSKZJNSINWHNG-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.34
Rot. Bonds8

About [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate (PubChem CID 46619102) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate
PubChem CID46619102
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OC(C)C(=O)Nc2cc(C)ccc2C)c1
InChIInChI=1S/C22H27NO4/c1-15-7-5-8-19(13-15)26-12-6-9-21(24)27-18(4)22(25)23-20-14-16(2)10-11-17(20)3/h5,7-8,10-11,13-14,18H,6,9,12H2,1-4H3,(H,23,25)
InChIKeyFOSKZJNSINWHNG-UHFFFAOYSA-N
XLogP4.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575763
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate
CID 7147973
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139334
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139404
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
CID 9384094
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 7840308
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139385
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147732
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 2594631
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147708
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139387
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729394

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate?
The IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate (CID 46619102) is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate.
What is the SMILES notation for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate?
The canonical SMILES for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate is Cc1cccc(OCCCC(=O)OC(C)C(=O)Nc2cc(C)ccc2C)c1.
What is the InChIKey of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate?
The InChIKey is FOSKZJNSINWHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-15-7-5-8-19(13-15)26-12-6-9-21(24)27-18(4)22(25)23-20-14-16(2)10-11-17(20)3/h5,7-8,10-11,13-14,18H,6,9,12H2,1-4H3,(H,23,25).
What are the key properties of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate?
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate has a molecular weight of 369.46 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate is sourced from PubChem (CID 46619102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).