[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate

C21H24FN3O3 — CID 16624616

IUPAC[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate
SMILESCCN1CCN(c2ccc(NC(=O)COC(=O)c3ccccc3F)cc2)CC1
InChIInChI=1S/C21H24FN3O3/c1-2-24-11-13-25(14-12-24)17-9-7-16(8-10-17)23-20(26)15-28-21(27)18-5-3-4-6-19(18)22/h3-10H,2,11-15H2,1H3,(H,23,26)
InChIKeyMKXYPZLRQZYTDA-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.76
Rot. Bonds6

About [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate

[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate (PubChem CID 16624616) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate
PubChem CID16624616
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate
SMILESCCN1CCN(c2ccc(NC(=O)COC(=O)c3ccccc3F)cc2)CC1
InChIInChI=1S/C21H24FN3O3/c1-2-24-11-13-25(14-12-24)17-9-7-16(8-10-17)23-20(26)15-28-21(27)18-5-3-4-6-19(18)22/h3-10H,2,11-15H2,1H3,(H,23,26)
InChIKeyMKXYPZLRQZYTDA-UHFFFAOYSA-N
XLogP2.76
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate
CID 16624569
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 16624736
N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-fluorophenyl)propanamide
CID 17400855
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate
CID 46508962
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 16625383
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-phenylacetamide
CID 969221
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203360
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-(4-phenoxyphenoxy)acetamide
CID 26052735
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 16624353
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 16625588
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 16624894
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 26288375

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate (CID 16624616) is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate is CCN1CCN(c2ccc(NC(=O)COC(=O)c3ccccc3F)cc2)CC1.
What is the InChIKey of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is MKXYPZLRQZYTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-2-24-11-13-25(14-12-24)17-9-7-16(8-10-17)23-20(26)15-28-21(27)18-5-3-4-6-19(18)22/h3-10H,2,11-15H2,1H3,(H,23,26).
What are the key properties of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate?
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 385.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate is sourced from PubChem (CID 16624616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).