methyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate

C16H24N2O2 — CID 75088513

IUPACmethyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCNC(CC(C)C)C1
InChIInChI=1S/C16H24N2O2/c1-12(2)10-13-11-18(9-8-17-13)15-7-5-4-6-14(15)16(19)20-3/h4-7,12-13,17H,8-11H2,1-3H3
InChIKeyUVEOWPOCQGZIRG-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.30
Rot. Bonds4

About methyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate

methyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate (PubChem CID 75088513) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate
PubChem CID75088513
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCNC(CC(C)C)C1
InChIInChI=1S/C16H24N2O2/c1-12(2)10-13-11-18(9-8-17-13)15-7-5-4-6-14(15)16(19)20-3/h4-7,12-13,17H,8-11H2,1-3H3
InChIKeyUVEOWPOCQGZIRG-UHFFFAOYSA-N
XLogP2.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate (CID 75088513) is methyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate is COC(=O)c1ccccc1N1CCNC(CC(C)C)C1.
What is the InChIKey of methyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate?
The InChIKey is UVEOWPOCQGZIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(2)10-13-11-18(9-8-17-13)15-7-5-4-6-14(15)16(19)20-3/h4-7,12-13,17H,8-11H2,1-3H3.
What are the key properties of methyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate?
methyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate has a molecular weight of 276.38 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 75088513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).