[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate

C25H31N3O5 — CID 16624970

IUPAC[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1
InChIInChI=1S/C25H31N3O5/c1-3-23(29)19-5-11-22(12-6-19)32-18-25(31)33-17-24(30)26-20-7-9-21(10-8-20)28-15-13-27(4-2)14-16-28/h5-12H,3-4,13-18H2,1-2H3,(H,26,30)
InChIKeyZAEVGYRPHZWDGJ-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.98
Rot. Bonds10

About [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate

[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate (PubChem CID 16624970) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate.

Molecular Properties

Compound Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
PubChem CID16624970
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1
InChIInChI=1S/C25H31N3O5/c1-3-23(29)19-5-11-22(12-6-19)32-18-25(31)33-17-24(30)26-20-7-9-21(10-8-20)28-15-13-27(4-2)14-16-28/h5-12H,3-4,13-18H2,1-2H3,(H,26,30)
InChIKeyZAEVGYRPHZWDGJ-UHFFFAOYSA-N
XLogP2.98
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326799
[2-(4-chloroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326836
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-(4-sulfamoylphenoxy)acetamide
CID 146088437
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-(4-phenoxyphenoxy)acetamide
CID 26052735
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate
CID 16624569
2-(3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 2950672
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 16625383
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855157
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 21216589
2-(4-chloro-3-methylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 3793985
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 16625588
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9325956

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate?
The IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate (CID 16624970) is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate.
What is the SMILES notation for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate?
The canonical SMILES for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate is CCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1.
What is the InChIKey of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate?
The InChIKey is ZAEVGYRPHZWDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-3-23(29)19-5-11-22(12-6-19)32-18-25(31)33-17-24(30)26-20-7-9-21(10-8-20)28-15-13-27(4-2)14-16-28/h5-12H,3-4,13-18H2,1-2H3,(H,26,30).
What are the key properties of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate?
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate has a molecular weight of 453.54 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate is sourced from PubChem (CID 16624970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).