[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate

C21H23FN2O3 — CID 18158083

IUPAC[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1F
InChIInChI=1S/C21H23FN2O3/c1-16-7-8-18(13-19(16)22)21(26)27-15-20(25)24-11-9-23(10-12-24)14-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3
InChIKeyZWZZAGRDERVXFJ-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.64
Rot. Bonds5

About [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 18158083) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID18158083
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1F
InChIInChI=1S/C21H23FN2O3/c1-16-7-8-18(13-19(16)22)21(26)27-15-20(25)24-11-9-23(10-12-24)14-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3
InChIKeyZWZZAGRDERVXFJ-UHFFFAOYSA-N
XLogP2.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 55476319
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 43054201
[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386501
N-[2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 30863662
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55356323
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 60505787
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate
CID 2340416
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate
CID 62681347
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate
CID 23999606
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone
CID 17174686
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate
CID 55479261
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 55479799

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 18158083) is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1F.
What is the InChIKey of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is ZWZZAGRDERVXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-16-7-8-18(13-19(16)22)21(26)27-15-20(25)24-11-9-23(10-12-24)14-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 370.42 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 18158083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).