methyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate

C20H22FN3O3 — CID 109004477

IUPACmethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H22FN3O3/c1-27-20(26)15-6-8-16(9-7-15)22-14-19(25)24-12-10-23(11-13-24)18-5-3-2-4-17(18)21/h2-9,22H,10-14H2,1H3
InChIKeyLSMBJYMBMIBDCM-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.37
Rot. Bonds5

About methyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate

methyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate (PubChem CID 109004477) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is methyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate
PubChem CID109004477
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Namemethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H22FN3O3/c1-27-20(26)15-6-8-16(9-7-15)22-14-19(25)24-12-10-23(11-13-24)18-5-3-2-4-17(18)21/h2-9,22H,10-14H2,1H3
InChIKeyLSMBJYMBMIBDCM-UHFFFAOYSA-N
XLogP2.37
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methoxyanilino)ethanone
CID 109004460
2-(4-ethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 109004436
methyl 4-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzoate
CID 17407026
2-(3,5-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 109004433
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 108995454
2-(3-chloro-4-fluoroanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 109004455
2-(3,5-dichloroanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 109004494
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2,3,4-trifluoroanilino)ethanone
CID 109004504
2-(4-acetylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 71116229
methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 109002062
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-anilinoethanone;dihydrochloride
CID 119836972
methyl 4-[(2-morpholin-4-yl-2-oxoethyl)amino]benzoate
CID 26417352

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate (CID 109004477) is methyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(NCC(=O)N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate?
The InChIKey is LSMBJYMBMIBDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-27-20(26)15-6-8-16(9-7-15)22-14-19(25)24-12-10-23(11-13-24)18-5-3-2-4-17(18)21/h2-9,22H,10-14H2,1H3.
What are the key properties of methyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate?
methyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate has a molecular weight of 371.41 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 109004477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).