ethyl 4-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]benzoate

C22H26N2O4 — CID 3006258

IUPACethyl 4-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3ccc(C(=O)OCC)cc3)CC2)cc1
InChIInChI=1S/C22H26N2O4/c1-3-27-21(25)17-5-9-19(10-6-17)23-13-15-24(16-14-23)20-11-7-18(8-12-20)22(26)28-4-2/h5-12H,3-4,13-16H2,1-2H3
InChIKeyMCCBEYKCFVJSNM-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.37
Rot. Bonds6

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

ethyl 4-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]benzoate (PubChem CID 3006258) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 4-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]benzoate
PubChem CID3006258
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl 4-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3ccc(C(=O)OCC)cc3)CC2)cc1
InChIInChI=1S/C22H26N2O4/c1-3-27-21(25)17-5-9-19(10-6-17)23-13-15-24(16-14-23)20-11-7-18(8-12-20)22(26)28-4-2/h5-12H,3-4,13-16H2,1-2H3
InChIKeyMCCBEYKCFVJSNM-UHFFFAOYSA-N
XLogP3.37
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]benzoate (CID 3006258) is ethyl 4-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(c3ccc(C(=O)OCC)cc3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]benzoate?
The InChIKey is MCCBEYKCFVJSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-27-21(25)17-5-9-19(10-6-17)23-13-15-24(16-14-23)20-11-7-18(8-12-20)22(26)28-4-2/h5-12H,3-4,13-16H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]benzoate?
ethyl 4-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 3006258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).