[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

C25H25ClN4O3 — CID 46508954

IUPAC[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H25ClN4O3/c26-23-11-6-20(16-27-23)25(32)33-18-24(31)28-21-7-9-22(10-8-21)30-14-12-29(13-15-30)17-19-4-2-1-3-5-19/h1-11,16H,12-15,17-18H2,(H,28,31)
InChIKeyAMSUOOZNXRDFAB-UHFFFAOYSA-N
MW464.95 g/mol
LogP3.85
Rot. Bonds7

About [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 46508954) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID46508954
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H25ClN4O3/c26-23-11-6-20(16-27-23)25(32)33-18-24(31)28-21-7-9-22(10-8-21)30-14-12-29(13-15-30)17-19-4-2-1-3-5-19/h1-11,16H,12-15,17-18H2,(H,28,31)
InChIKeyAMSUOOZNXRDFAB-UHFFFAOYSA-N
XLogP3.85
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate
CID 46508962
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate
CID 46638259
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 55476514
[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] 5-methylfuran-2-carboxylate
CID 16611504
[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589725
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate
CID 18289327
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] 6-oxo-1-propylpyridazine-3-carboxylate
CID 16610854
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate
CID 16624569
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2673687
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 1289050

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 46508954) is [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is AMSUOOZNXRDFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c26-23-11-6-20(16-27-23)25(32)33-18-24(31)28-21-7-9-22(10-8-21)30-14-12-29(13-15-30)17-19-4-2-1-3-5-19/h1-11,16H,12-15,17-18H2,(H,28,31).
What are the key properties of [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 464.95 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 46508954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).