[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate

C16H22FN3O4 — CID 8860364

IUPAC[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
SMILESCc1ccc(NC(=O)COC(=O)CCCCCNC(N)=O)c(F)c1
InChIInChI=1S/C16H22FN3O4/c1-11-6-7-13(12(17)9-11)20-14(21)10-24-15(22)5-3-2-4-8-19-16(18)23/h6-7,9H,2-5,8,10H2,1H3,(H,20,21)(H3,18,19,23)
InChIKeyUHYRNFLAPXEKEK-UHFFFAOYSA-N
MW339.37 g/mol
LogP1.84
Rot. Bonds9

About [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate (PubChem CID 8860364) has the molecular formula C16H22FN3O4 and a molecular weight of 339.37 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
PubChem CID8860364
Molecular FormulaC16H22FN3O4
Molecular Weight339.37 g/mol
Exact Mass339.16
IUPAC Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
SMILESCc1ccc(NC(=O)COC(=O)CCCCCNC(N)=O)c(F)c1
InChIInChI=1S/C16H22FN3O4/c1-11-6-7-13(12(17)9-11)20-14(21)10-24-15(22)5-3-2-4-8-19-16(18)23/h6-7,9H,2-5,8,10H2,1H3,(H,20,21)(H3,18,19,23)
InChIKeyUHYRNFLAPXEKEK-UHFFFAOYSA-N
XLogP1.84
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8859164
[2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8859322
2-(2-aminoethoxy)-N-(2-fluoro-4-methylphenyl)acetamide
CID 79463499
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-acetamidopropanoate
CID 7197836
2-chloro-N-(2-fluoro-4-methylphenyl)acetamide
CID 2497550
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781013
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139581
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003515
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8859501
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212915
2-[2-(2-fluoro-4-methylanilino)-2-oxoethoxy]-4-methylbenzamide
CID 24585355
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326061

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate?
The IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate (CID 8860364) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate.
What is the SMILES notation for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate?
The canonical SMILES for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate is Cc1ccc(NC(=O)COC(=O)CCCCCNC(N)=O)c(F)c1.
What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate?
The InChIKey is UHYRNFLAPXEKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O4/c1-11-6-7-13(12(17)9-11)20-14(21)10-24-15(22)5-3-2-4-8-19-16(18)23/h6-7,9H,2-5,8,10H2,1H3,(H,20,21)(H3,18,19,23).
What are the key properties of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate?
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate has a molecular weight of 339.37 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate is sourced from PubChem (CID 8860364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).