[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate

C24H31N3O5 — CID 16624472

IUPAC[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1OC
InChIInChI=1S/C24H31N3O5/c1-4-26-12-14-27(15-13-26)20-9-7-19(8-10-20)25-23(28)17-32-24(29)18-6-11-21(31-5-2)22(16-18)30-3/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,25,28)
InChIKeyVGGBSTRSHXIGRY-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.03
Rot. Bonds9

About [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate

[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate (PubChem CID 16624472) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
PubChem CID16624472
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1OC
InChIInChI=1S/C24H31N3O5/c1-4-26-12-14-27(15-13-26)20-9-7-19(8-10-20)25-23(28)17-32-24(29)18-6-11-21(31-5-2)22(16-18)30-3/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,25,28)
InChIKeyVGGBSTRSHXIGRY-UHFFFAOYSA-N
XLogP3.03
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate 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

[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 16625247
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 16625588
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate
CID 16624569
[2-(4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501342
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 4-ethoxy-3-methoxybenzoate
CID 7416061
[2-(4-ethoxyanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558714
[2-(3-acetamidoanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7416051
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501283
3-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxybenzamide
CID 7340704
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 16624736
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 16624616
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903841

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate (CID 16624472) is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate.
What is the SMILES notation for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The canonical SMILES for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate is CCOc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1OC.
What is the InChIKey of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The InChIKey is VGGBSTRSHXIGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-4-26-12-14-27(15-13-26)20-9-7-19(8-10-20)25-23(28)17-32-24(29)18-6-11-21(31-5-2)22(16-18)30-3/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,25,28).
What are the key properties of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate has a molecular weight of 441.53 g/mol, XLogP of 3.03, 9 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] 4-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 16624472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).