methyl 4-(4-benzylpiperazin-1-yl)-4-oxobutanoate

C16H22N2O3 — CID 94706961

IUPACmethyl 4-(4-benzylpiperazin-1-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)8-7-15(19)18-11-9-17(10-12-18)13-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3
InChIKeyQMXLROCPPOWXNA-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.28
Rot. Bonds5

About methyl 4-(4-benzylpiperazin-1-yl)-4-oxobutanoate

methyl 4-(4-benzylpiperazin-1-yl)-4-oxobutanoate (PubChem CID 94706961) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 4-(4-benzylpiperazin-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-benzylpiperazin-1-yl)-4-oxobutanoate
PubChem CID94706961
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 4-(4-benzylpiperazin-1-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)8-7-15(19)18-11-9-17(10-12-18)13-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3
InChIKeyQMXLROCPPOWXNA-UHFFFAOYSA-N
XLogP1.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-benzylpiperazin-1-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-benzylpiperazin-1-yl)-4-oxobutanoate (CID 94706961) is methyl 4-(4-benzylpiperazin-1-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-benzylpiperazin-1-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-benzylpiperazin-1-yl)-4-oxobutanoate is COC(=O)CCC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl 4-(4-benzylpiperazin-1-yl)-4-oxobutanoate?
The InChIKey is QMXLROCPPOWXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-21-16(20)8-7-15(19)18-11-9-17(10-12-18)13-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3.
What are the key properties of methyl 4-(4-benzylpiperazin-1-yl)-4-oxobutanoate?
methyl 4-(4-benzylpiperazin-1-yl)-4-oxobutanoate has a molecular weight of 290.36 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-benzylpiperazin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 94706961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).