[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(tetrazol-1-yl)benzoate

C20H20N6O3 — CID 7990649

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(tetrazol-1-yl)benzoate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C20H20N6O3/c27-19(25-12-10-24(11-13-25)17-4-2-1-3-5-17)14-29-20(28)16-6-8-18(9-7-16)26-15-21-22-23-26/h1-9,15H,10-14H2
InChIKeyYYSAQDLXWAQZRD-UHFFFAOYSA-N
MW392.42 g/mol
LogP1.17
Rot. Bonds5

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(tetrazol-1-yl)benzoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(tetrazol-1-yl)benzoate (PubChem CID 7990649) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(tetrazol-1-yl)benzoate
PubChem CID7990649
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(tetrazol-1-yl)benzoate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C20H20N6O3/c27-19(25-12-10-24(11-13-25)17-4-2-1-3-5-17)14-29-20(28)16-6-8-18(9-7-16)26-15-21-22-23-26/h1-9,15H,10-14H2
InChIKeyYYSAQDLXWAQZRD-UHFFFAOYSA-N
XLogP1.17
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-ethoxybenzoate
CID 17447126
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate
CID 7990009
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010275
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9483558
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-chlorobenzoate
CID 7378652
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 7500791
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(tetrazol-1-yl)benzoate
CID 31452805
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-formylbenzoate
CID 9019726
[2-(1-adamantyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 7500731
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(tetrazol-1-yl)benzoate
CID 8902803
[4-(3-methoxyphenyl)piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 38573728
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23831643

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(tetrazol-1-yl)benzoate (CID 7990649) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(tetrazol-1-yl)benzoate is O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is YYSAQDLXWAQZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c27-19(25-12-10-24(11-13-25)17-4-2-1-3-5-17)14-29-20(28)16-6-8-18(9-7-16)26-15-21-22-23-26/h1-9,15H,10-14H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(tetrazol-1-yl)benzoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 392.42 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 7990649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).