acetyl 2-acetamido-4-fluoro-5-(4-methylpiperazin-1-yl)benzoate

C16H20FN3O4 — CID 59743257

IUPACacetyl 2-acetamido-4-fluoro-5-(4-methylpiperazin-1-yl)benzoate
SMILESCC(=O)Nc1cc(F)c(N2CCN(C)CC2)cc1C(=O)OC(C)=O
InChIInChI=1S/C16H20FN3O4/c1-10(21)18-14-9-13(17)15(20-6-4-19(3)5-7-20)8-12(14)16(23)24-11(2)22/h8-9H,4-7H2,1-3H3,(H,18,21)
InChIKeyJTKUIFSYZXONGW-UHFFFAOYSA-N
MW337.35 g/mol
LogP1.24
Rot. Bonds3

About acetyl 2-acetamido-4-fluoro-5-(4-methylpiperazin-1-yl)benzoate

acetyl 2-acetamido-4-fluoro-5-(4-methylpiperazin-1-yl)benzoate (PubChem CID 59743257) has the molecular formula C16H20FN3O4 and a molecular weight of 337.35 g/mol. Its IUPAC name is acetyl 2-acetamido-4-fluoro-5-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Nameacetyl 2-acetamido-4-fluoro-5-(4-methylpiperazin-1-yl)benzoate
PubChem CID59743257
Molecular FormulaC16H20FN3O4
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Nameacetyl 2-acetamido-4-fluoro-5-(4-methylpiperazin-1-yl)benzoate
SMILESCC(=O)Nc1cc(F)c(N2CCN(C)CC2)cc1C(=O)OC(C)=O
InChIInChI=1S/C16H20FN3O4/c1-10(21)18-14-9-13(17)15(20-6-4-19(3)5-7-20)8-12(14)16(23)24-11(2)22/h8-9H,4-7H2,1-3H3,(H,18,21)
InChIKeyJTKUIFSYZXONGW-UHFFFAOYSA-N
XLogP1.24
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid
CID 59743247
N-[1,4-dimethyl-7-(4-methylpiperazin-1-yl)-2,3-dioxoquinoxalin-6-yl]acetamide
CID 50792205
2,5-difluoro-4-(4-methylpiperazin-1-yl)phenol
CID 59447679
N-(4-acetamido-2,5-difluorophenyl)acetamide
CID 176892585
6-fluoro-7-(4-methylpiperazin-1-yl)quinoxaline
CID 15312350
N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]acetamide
CID 59454307
1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 21404567
2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782983
1-ethyl-6-fluoro-4-hydroxy-7-(4-methylpiperazin-1-yl)quinolin-1-ium-3-carboxylic acid
CID 139076129
2-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-fluorobenzamide
CID 35355092
methyl 4-acetamido-2,3,6-trifluorobenzoate
CID 162354663
N-[2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-9-oxofluorene-4-carboxamide
CID 141329713

Frequently Asked Questions

What is the IUPAC name of acetyl 2-acetamido-4-fluoro-5-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of acetyl 2-acetamido-4-fluoro-5-(4-methylpiperazin-1-yl)benzoate (CID 59743257) is acetyl 2-acetamido-4-fluoro-5-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for acetyl 2-acetamido-4-fluoro-5-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for acetyl 2-acetamido-4-fluoro-5-(4-methylpiperazin-1-yl)benzoate is CC(=O)Nc1cc(F)c(N2CCN(C)CC2)cc1C(=O)OC(C)=O.
What is the InChIKey of acetyl 2-acetamido-4-fluoro-5-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is JTKUIFSYZXONGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O4/c1-10(21)18-14-9-13(17)15(20-6-4-19(3)5-7-20)8-12(14)16(23)24-11(2)22/h8-9H,4-7H2,1-3H3,(H,18,21).
What are the key properties of acetyl 2-acetamido-4-fluoro-5-(4-methylpiperazin-1-yl)benzoate?
acetyl 2-acetamido-4-fluoro-5-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 337.35 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-acetamido-4-fluoro-5-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 59743257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).