ethyl 4-[3-(4-acetylpiperazin-1-yl)anilino]-5-amino-2-fluorobenzoate

C21H25FN4O3 — CID 20600761

IUPACethyl 4-[3-(4-acetylpiperazin-1-yl)anilino]-5-amino-2-fluorobenzoate
SMILESCCOC(=O)c1cc(N)c(Nc2cccc(N3CCN(C(C)=O)CC3)c2)cc1F
InChIInChI=1S/C21H25FN4O3/c1-3-29-21(28)17-12-19(23)20(13-18(17)22)24-15-5-4-6-16(11-15)26-9-7-25(8-10-26)14(2)27/h4-6,11-13,24H,3,7-10,23H2,1-2H3
InChIKeyDEWCLUIDCIXTNW-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.00
Rot. Bonds5

About ethyl 4-[3-(4-acetylpiperazin-1-yl)anilino]-5-amino-2-fluorobenzoate

ethyl 4-[3-(4-acetylpiperazin-1-yl)anilino]-5-amino-2-fluorobenzoate (PubChem CID 20600761) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is ethyl 4-[3-(4-acetylpiperazin-1-yl)anilino]-5-amino-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-acetylpiperazin-1-yl)anilino]-5-amino-2-fluorobenzoate
PubChem CID20600761
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Nameethyl 4-[3-(4-acetylpiperazin-1-yl)anilino]-5-amino-2-fluorobenzoate
SMILESCCOC(=O)c1cc(N)c(Nc2cccc(N3CCN(C(C)=O)CC3)c2)cc1F
InChIInChI=1S/C21H25FN4O3/c1-3-29-21(28)17-12-19(23)20(13-18(17)22)24-15-5-4-6-16(11-15)26-9-7-25(8-10-26)14(2)27/h4-6,11-13,24H,3,7-10,23H2,1-2H3
InChIKeyDEWCLUIDCIXTNW-UHFFFAOYSA-N
XLogP3.00
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-[2-amino-4-(trifluoromethoxy)anilino]phenyl]piperazin-1-yl]ethanone
CID 68952746
methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate
CID 67485395
2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide
CID 68953669
ethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate
CID 22330021
N-[3-(4-acetylpiperazin-1-yl)phenyl]propane-1-sulfonamide
CID 110368214
ethyl 2-[[2-(4-acetylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109209133
ethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate
CID 115544518
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate
CID 22330051
ethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate
CID 115546383
ethyl 4-[3-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate
CID 173102328
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-acetylpiperazin-1-yl)anilino]-5-amino-2-fluorobenzoate?
The IUPAC name of ethyl 4-[3-(4-acetylpiperazin-1-yl)anilino]-5-amino-2-fluorobenzoate (CID 20600761) is ethyl 4-[3-(4-acetylpiperazin-1-yl)anilino]-5-amino-2-fluorobenzoate.
What is the SMILES notation for ethyl 4-[3-(4-acetylpiperazin-1-yl)anilino]-5-amino-2-fluorobenzoate?
The canonical SMILES for ethyl 4-[3-(4-acetylpiperazin-1-yl)anilino]-5-amino-2-fluorobenzoate is CCOC(=O)c1cc(N)c(Nc2cccc(N3CCN(C(C)=O)CC3)c2)cc1F.
What is the InChIKey of ethyl 4-[3-(4-acetylpiperazin-1-yl)anilino]-5-amino-2-fluorobenzoate?
The InChIKey is DEWCLUIDCIXTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-3-29-21(28)17-12-19(23)20(13-18(17)22)24-15-5-4-6-16(11-15)26-9-7-25(8-10-26)14(2)27/h4-6,11-13,24H,3,7-10,23H2,1-2H3.
What are the key properties of ethyl 4-[3-(4-acetylpiperazin-1-yl)anilino]-5-amino-2-fluorobenzoate?
ethyl 4-[3-(4-acetylpiperazin-1-yl)anilino]-5-amino-2-fluorobenzoate has a molecular weight of 400.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-acetylpiperazin-1-yl)anilino]-5-amino-2-fluorobenzoate is sourced from PubChem (CID 20600761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).