ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate

C14H18F2N2O3 — CID 60648232

IUPACethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate
SMILESCCOC(=O)CCCNCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2N2O3/c1-2-21-14(20)4-3-7-17-9-13(19)18-10-5-6-11(15)12(16)8-10/h5-6,8,17H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyHZDBXTKHXOGOBK-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.84
Rot. Bonds8

About ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate

ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate (PubChem CID 60648232) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate
PubChem CID60648232
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Nameethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate
SMILESCCOC(=O)CCCNCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2N2O3/c1-2-21-14(20)4-3-7-17-9-13(19)18-10-5-6-11(15)12(16)8-10/h5-6,8,17H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyHZDBXTKHXOGOBK-UHFFFAOYSA-N
XLogP1.84
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetate
CID 9286921
ethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate
CID 60648303
ethyl N-[2-(3,4-difluoroanilino)-2-oxoethyl]carbamate
CID 113002353
3-(butylamino)-N-(3,4-difluorophenyl)propanamide
CID 109012546
ethyl 2-[(3,4-difluorophenyl)carbamoylamino]acetate
CID 17174426
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate
CID 2458262
ethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate
CID 60665471
N-(3,4-difluorophenyl)-4-(methylamino)butanamide
CID 60843097
N,N'-bis(3,4-difluorophenyl)propanediamide
CID 108956967
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-ethoxyacetate
CID 9289649
N-(3,4-difluorophenyl)propanamide
CID 4285365
N,N'-bis(3,4-difluorophenyl)butanediamide
CID 896186

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate (CID 60648232) is ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate is CCOC(=O)CCCNCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate?
The InChIKey is HZDBXTKHXOGOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-2-21-14(20)4-3-7-17-9-13(19)18-10-5-6-11(15)12(16)8-10/h5-6,8,17H,2-4,7,9H2,1H3,(H,18,19).
What are the key properties of ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate?
ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate has a molecular weight of 300.31 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate is sourced from PubChem (CID 60648232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).