[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate

C28H28N2O4 — CID 29352285

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1C
InChIInChI=1S/C28H28N2O4/c1-20-12-13-22(18-21(20)2)27(32)24-10-6-7-11-25(24)28(33)34-19-26(31)30-16-14-29(15-17-30)23-8-4-3-5-9-23/h3-13,18H,14-17,19H2,1-2H3
InChIKeyOKDCMBLRNWIPON-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.04
Rot. Bonds6

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate (PubChem CID 29352285) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate
PubChem CID29352285
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1C
InChIInChI=1S/C28H28N2O4/c1-20-12-13-22(18-21(20)2)27(32)24-10-6-7-11-25(24)28(33)34-19-26(31)30-16-14-29(15-17-30)23-8-4-3-5-9-23/h3-13,18H,14-17,19H2,1-2H3
InChIKeyOKDCMBLRNWIPON-UHFFFAOYSA-N
XLogP4.04
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate with MolForge

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Related Compounds

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 40690495
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate
CID 7990009
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-ethoxybenzoate
CID 17447126
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate
CID 30656430
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010275
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-chloro-2-hydroxybenzoate
CID 7990421
[(E)-3-phenylprop-2-enyl] 2-(3,4-dimethylbenzoyl)benzoate
CID 2447236
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylindole-3-carboxylate
CID 40703975
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate
CID 7954100
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7648176
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23831643
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752072

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate (CID 29352285) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate is Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1C.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate?
The InChIKey is OKDCMBLRNWIPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-20-12-13-22(18-21(20)2)27(32)24-10-6-7-11-25(24)28(33)34-19-26(31)30-16-14-29(15-17-30)23-8-4-3-5-9-23/h3-13,18H,14-17,19H2,1-2H3.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate has a molecular weight of 456.54 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate is sourced from PubChem (CID 29352285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).