ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate

C16H24N2O2 — CID 57440411

IUPACethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CC(C)N(C)C(C)C2)cc1
InChIInChI=1S/C16H24N2O2/c1-5-20-16(19)14-6-8-15(9-7-14)18-10-12(2)17(4)13(3)11-18/h6-9,12-13H,5,10-11H2,1-4H3
InChIKeyFFRKYQXPGWEEMW-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.39
Rot. Bonds3

About ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate

ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate (PubChem CID 57440411) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate
PubChem CID57440411
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nameethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CC(C)N(C)C(C)C2)cc1
InChIInChI=1S/C16H24N2O2/c1-5-20-16(19)14-6-8-15(9-7-14)18-10-12(2)17(4)13(3)11-18/h6-9,12-13H,5,10-11H2,1-4H3
InChIKeyFFRKYQXPGWEEMW-UHFFFAOYSA-N
XLogP2.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate?
The IUPAC name of ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate (CID 57440411) is ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate?
The canonical SMILES for ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate is CCOC(=O)c1ccc(N2CC(C)N(C)C(C)C2)cc1.
What is the InChIKey of ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate?
The InChIKey is FFRKYQXPGWEEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-5-20-16(19)14-6-8-15(9-7-14)18-10-12(2)17(4)13(3)11-18/h6-9,12-13H,5,10-11H2,1-4H3.
What are the key properties of ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate?
ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate has a molecular weight of 276.38 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate is sourced from PubChem (CID 57440411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).