propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

C17H22FN3O4 — CID 54819756

IUPACpropyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H22FN3O4/c1-2-9-25-16(23)10-14-17(24)19-7-8-21(14)11-15(22)20-13-5-3-12(18)4-6-13/h3-6,14H,2,7-11H2,1H3,(H,19,24)(H,20,22)
InChIKeyDJPJERLRQJKCTO-UHFFFAOYSA-N
MW351.38 g/mol
LogP0.91
Rot. Bonds7

About propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54819756) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54819756
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Namepropyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H22FN3O4/c1-2-9-25-16(23)10-14-17(24)19-7-8-21(14)11-15(22)20-13-5-3-12(18)4-6-13/h3-6,14H,2,7-11H2,1H3,(H,19,24)(H,20,22)
InChIKeyDJPJERLRQJKCTO-UHFFFAOYSA-N
XLogP0.91
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 2-[1-[2-(4-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822905
propyl 2-[1-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819883
propyl 2-[1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819589
butyl 2-[1-[2-[4-(2-methoxyethoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54823089
propyl 2-[1-[2-[3-(2-methylpropoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819855
propyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819626
ethyl 4-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]benzoate
CID 8561303
propyl 2-[1-[2-(2,4-dichloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819553
propyl 2-[1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54820041
propyl 2-[3-oxo-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]piperazin-2-yl]acetate
CID 54819832
2-methylpropyl 2-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822241
methyl 2-[1-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 24574910

Frequently Asked Questions

What is the IUPAC name of propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (CID 54819756) is propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is CCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is DJPJERLRQJKCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-2-9-25-16(23)10-14-17(24)19-7-8-21(14)11-15(22)20-13-5-3-12(18)4-6-13/h3-6,14H,2,7-11H2,1H3,(H,19,24)(H,20,22).
What are the key properties of propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 351.38 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54819756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).