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

C27H26N4O3 — CID 46638259

IUPAC[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C27H26N4O3/c28-18-21-6-8-23(9-7-21)27(33)34-20-26(32)29-24-10-12-25(13-11-24)31-16-14-30(15-17-31)19-22-4-2-1-3-5-22/h1-13H,14-17,19-20H2,(H,29,32)
InChIKeyOVOCYUZWTTZWTG-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.68
Rot. Bonds7

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

[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 46638259) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID46638259
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C27H26N4O3/c28-18-21-6-8-23(9-7-21)27(33)34-20-26(32)29-24-10-12-25(13-11-24)31-16-14-30(15-17-31)19-22-4-2-1-3-5-22/h1-13H,14-17,19-20H2,(H,29,32)
InChIKeyOVOCYUZWTTZWTG-UHFFFAOYSA-N
XLogP3.68
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate
CID 2334927
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 46508954
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate
CID 46508962
[2-(4-cyanoanilino)-2-oxoethyl] benzoate
CID 2517291
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 16611504
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4-cyanobenzoate
CID 7717087
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 55476514
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate
CID 16624569
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate
CID 18289327
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
[2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592615
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate (CID 46638259) is [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1.
What is the InChIKey of [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is OVOCYUZWTTZWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c28-18-21-6-8-23(9-7-21)27(33)34-20-26(32)29-24-10-12-25(13-11-24)31-16-14-30(15-17-31)19-22-4-2-1-3-5-22/h1-13H,14-17,19-20H2,(H,29,32).
What are the key properties of [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate?
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 454.53 g/mol, XLogP of 3.68, 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] 4-cyanobenzoate is sourced from PubChem (CID 46638259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).