4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate

C15H19N2O3- — CID 6950012

IUPAC4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate
SMILESCc1cccc(N2CCN(C(=O)CCC(=O)[O-])CC2)c1
InChIInChI=1S/C15H20N2O3/c1-12-3-2-4-13(11-12)16-7-9-17(10-8-16)14(18)5-6-15(19)20/h2-4,11H,5-10H2,1H3,(H,19,20)/p-1
InChIKeyBLFUAXHHWJQWMJ-UHFFFAOYSA-M
MW275.33 g/mol
LogP0.17
Rot. Bonds4

About 4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate

4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 6950012) has the molecular formula C15H19N2O3- and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate
PubChem CID6950012
Molecular FormulaC15H19N2O3-
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate
SMILESCc1cccc(N2CCN(C(=O)CCC(=O)[O-])CC2)c1
InChIInChI=1S/C15H20N2O3/c1-12-3-2-4-13(11-12)16-7-9-17(10-8-16)14(18)5-6-15(19)20/h2-4,11H,5-10H2,1H3,(H,19,20)/p-1
InChIKeyBLFUAXHHWJQWMJ-UHFFFAOYSA-M
XLogP0.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-hydroxy-1-[4-(3-methylphenyl)piperazin-1-yl]pentan-1-one
CID 79199880
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589
1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione
CID 110413769
5-amino-1-[4-(3-methylphenyl)piperazin-1-yl]hexan-1-one
CID 82846569
(2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 23007958
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(1-methylpyrrol-2-yl)propan-1-one
CID 110700701
3-[butyl(methyl)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029274
3-[4-(3-methylphenyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 119402779
N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-N-propylmethanesulfonamide
CID 113135910
1-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 39073649
2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004018

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of 4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate (CID 6950012) is 4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for 4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate is Cc1cccc(N2CCN(C(=O)CCC(=O)[O-])CC2)c1.
What is the InChIKey of 4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate?
The InChIKey is BLFUAXHHWJQWMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20N2O3/c1-12-3-2-4-13(11-12)16-7-9-17(10-8-16)14(18)5-6-15(19)20/h2-4,11H,5-10H2,1H3,(H,19,20)/p-1.
What are the key properties of 4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate?
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 275.33 g/mol, XLogP of 0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 6950012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).