ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate

C21H24N2O3 — CID 113079812

IUPACethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C21H24N2O3/c1-3-26-21(25)17-8-10-18(11-9-17)22-12-14-23(15-13-22)20(24)19-7-5-4-6-16(19)2/h4-11H,3,12-15H2,1-2H3
InChIKeyNPDMYINTANHXLB-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.13
Rot. Bonds4

About ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate

ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate (PubChem CID 113079812) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate
PubChem CID113079812
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Nameethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C21H24N2O3/c1-3-26-21(25)17-8-10-18(11-9-17)22-12-14-23(15-13-22)20(24)19-7-5-4-6-16(19)2/h4-11H,3,12-15H2,1-2H3
InChIKeyNPDMYINTANHXLB-UHFFFAOYSA-N
XLogP3.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814
[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 78777425
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]benzoate
CID 110672918
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate
CID 42767164
ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate
CID 113079816
ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate
CID 58032917
ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533352
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
2-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 4500933

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate (CID 113079812) is ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate?
The InChIKey is NPDMYINTANHXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-3-26-21(25)17-8-10-18(11-9-17)22-12-14-23(15-13-22)20(24)19-7-5-4-6-16(19)2/h4-11H,3,12-15H2,1-2H3.
What are the key properties of ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate?
ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate has a molecular weight of 352.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 113079812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).