butyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate

C18H23ClFN3O4 — CID 54818932

IUPACbutyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H23ClFN3O4/c1-2-3-8-27-17(25)10-15-18(26)21-6-7-23(15)16(24)11-22-12-4-5-14(20)13(19)9-12/h4-5,9,15,22H,2-3,6-8,10-11H2,1H3,(H,21,26)
InChIKeyJPSJRVDODLURCV-UHFFFAOYSA-N
MW399.85 g/mol
LogP1.95
Rot. Bonds8

About butyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54818932) has the molecular formula C18H23ClFN3O4 and a molecular weight of 399.85 g/mol. Its IUPAC name is butyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54818932
Molecular FormulaC18H23ClFN3O4
Molecular Weight399.85 g/mol
Exact Mass399.14
IUPAC Namebutyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H23ClFN3O4/c1-2-3-8-27-17(25)10-15-18(26)21-6-7-23(15)16(24)11-22-12-4-5-14(20)13(19)9-12/h4-5,9,15,22H,2-3,6-8,10-11H2,1H3,(H,21,26)
InChIKeyJPSJRVDODLURCV-UHFFFAOYSA-N
XLogP1.95
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54818689
butyl 2-[1-[2-(4-chloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54810422
butyl 2-[1-[2-(3,5-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54813251
propyl 2-[1-[2-(3,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54811873
butyl 2-[1-[2-[4-(3-methylbutoxy)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54822008
butyl 2-[1-[2-[3-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54840999
butyl 2-[1-[2-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54837924
butyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate
CID 54826407
butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54827843
butyl 2-(3-chloro-4-fluoroanilino)acetate
CID 83109062
butyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54842995
butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54815938

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate (CID 54818932) is butyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1ccc(F)c(Cl)c1.
What is the InChIKey of butyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is JPSJRVDODLURCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN3O4/c1-2-3-8-27-17(25)10-15-18(26)21-6-7-23(15)16(24)11-22-12-4-5-14(20)13(19)9-12/h4-5,9,15,22H,2-3,6-8,10-11H2,1H3,(H,21,26).
What are the key properties of butyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 399.85 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54818932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).