[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate

C24H31N3O3 — CID 18289327

IUPAC[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate
SMILESCCCCC(=O)OCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O3/c1-2-3-9-24(29)30-19-23(28)25-21-10-12-22(13-11-21)27-16-14-26(15-17-27)18-20-7-5-4-6-8-20/h4-8,10-13H,2-3,9,14-19H2,1H3,(H,25,28)
InChIKeyFOHSAAMJJIEELK-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.68
Rot. Bonds9

About [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate

[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate (PubChem CID 18289327) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate.

Molecular Properties

Compound Name[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate
PubChem CID18289327
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate
SMILESCCCCC(=O)OCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O3/c1-2-3-9-24(29)30-19-23(28)25-21-10-12-22(13-11-21)27-16-14-26(15-17-27)18-20-7-5-4-6-8-20/h4-8,10-13H,2-3,9,14-19H2,1H3,(H,25,28)
InChIKeyFOHSAAMJJIEELK-UHFFFAOYSA-N
XLogP3.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46425538
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate
CID 46508962
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 16611504
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-phenylpropanoate
CID 26747020
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 16610854
[2-oxo-2-(4-phenylanilino)ethyl] pentanoate
CID 2628922
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17319465
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 55476514
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate
CID 46638259
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 46508954
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 1289050
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 16625383

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate?
The IUPAC name of [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate (CID 18289327) is [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate.
What is the SMILES notation for [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate?
The canonical SMILES for [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate is CCCCC(=O)OCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate?
The InChIKey is FOHSAAMJJIEELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-2-3-9-24(29)30-19-23(28)25-21-10-12-22(13-11-21)27-16-14-26(15-17-27)18-20-7-5-4-6-8-20/h4-8,10-13H,2-3,9,14-19H2,1H3,(H,25,28).
What are the key properties of [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate?
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate has a molecular weight of 409.53 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate is sourced from PubChem (CID 18289327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).