1-benzyl-3-[4-(2-ethylbutanoyl)piperazin-1-yl]quinoxalin-2-one

C25H30N4O2 — CID 50837341

IUPAC1-benzyl-3-[4-(2-ethylbutanoyl)piperazin-1-yl]quinoxalin-2-one
SMILESCCC(CC)C(=O)N1CCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)CC1
InChIInChI=1S/C25H30N4O2/c1-3-20(4-2)24(30)28-16-14-27(15-17-28)23-25(31)29(18-19-10-6-5-7-11-19)22-13-9-8-12-21(22)26-23/h5-13,20H,3-4,14-18H2,1-2H3
InChIKeyQMKUHZNKXICXPV-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.53
Rot. Bonds6

About 1-benzyl-3-[4-(2-ethylbutanoyl)piperazin-1-yl]quinoxalin-2-one

1-benzyl-3-[4-(2-ethylbutanoyl)piperazin-1-yl]quinoxalin-2-one (PubChem CID 50837341) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-benzyl-3-[4-(2-ethylbutanoyl)piperazin-1-yl]quinoxalin-2-one.

Molecular Properties

Compound Name1-benzyl-3-[4-(2-ethylbutanoyl)piperazin-1-yl]quinoxalin-2-one
PubChem CID50837341
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name1-benzyl-3-[4-(2-ethylbutanoyl)piperazin-1-yl]quinoxalin-2-one
SMILESCCC(CC)C(=O)N1CCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)CC1
InChIInChI=1S/C25H30N4O2/c1-3-20(4-2)24(30)28-16-14-27(15-17-28)23-25(31)29(18-19-10-6-5-7-11-19)22-13-9-8-12-21(22)26-23/h5-13,20H,3-4,14-18H2,1-2H3
InChIKeyQMKUHZNKXICXPV-UHFFFAOYSA-N
XLogP3.53
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(2-ethylbutanoyl)piperazin-1-yl]quinoxalin-2-one?
The IUPAC name of 1-benzyl-3-[4-(2-ethylbutanoyl)piperazin-1-yl]quinoxalin-2-one (CID 50837341) is 1-benzyl-3-[4-(2-ethylbutanoyl)piperazin-1-yl]quinoxalin-2-one.
What is the SMILES notation for 1-benzyl-3-[4-(2-ethylbutanoyl)piperazin-1-yl]quinoxalin-2-one?
The canonical SMILES for 1-benzyl-3-[4-(2-ethylbutanoyl)piperazin-1-yl]quinoxalin-2-one is CCC(CC)C(=O)N1CCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)CC1.
What is the InChIKey of 1-benzyl-3-[4-(2-ethylbutanoyl)piperazin-1-yl]quinoxalin-2-one?
The InChIKey is QMKUHZNKXICXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-3-20(4-2)24(30)28-16-14-27(15-17-28)23-25(31)29(18-19-10-6-5-7-11-19)22-13-9-8-12-21(22)26-23/h5-13,20H,3-4,14-18H2,1-2H3.
What are the key properties of 1-benzyl-3-[4-(2-ethylbutanoyl)piperazin-1-yl]quinoxalin-2-one?
1-benzyl-3-[4-(2-ethylbutanoyl)piperazin-1-yl]quinoxalin-2-one has a molecular weight of 418.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(2-ethylbutanoyl)piperazin-1-yl]quinoxalin-2-one is sourced from PubChem (CID 50837341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).