6-[2-(4-chlorophenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-ethyl-1H-quinoxalin-2-one

C28H35ClN4O — CID 58836861

IUPAC6-[2-(4-chlorophenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-ethyl-1H-quinoxalin-2-one
SMILESCCc1nc2cc(CC(c3ccc(Cl)cc3)N3CCN(C4CCCCC4)CC3)ccc2[nH]c1=O
InChIInChI=1S/C28H35ClN4O/c1-2-24-28(34)31-25-13-8-20(18-26(25)30-24)19-27(21-9-11-22(29)12-10-21)33-16-14-32(15-17-33)23-6-4-3-5-7-23/h8-13,18,23,27H,2-7,14-17,19H2,1H3,(H,31,34)
InChIKeyRIXHUIHIJXIQGR-UHFFFAOYSA-N
MW479.07 g/mol
LogP5.37
Rot. Bonds6

About 6-[2-(4-chlorophenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-ethyl-1H-quinoxalin-2-one

6-[2-(4-chlorophenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-ethyl-1H-quinoxalin-2-one (PubChem CID 58836861) has the molecular formula C28H35ClN4O and a molecular weight of 479.07 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-ethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-ethyl-1H-quinoxalin-2-one
PubChem CID58836861
Molecular FormulaC28H35ClN4O
Molecular Weight479.07 g/mol
Exact Mass478.25
IUPAC Name6-[2-(4-chlorophenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-ethyl-1H-quinoxalin-2-one
SMILESCCc1nc2cc(CC(c3ccc(Cl)cc3)N3CCN(C4CCCCC4)CC3)ccc2[nH]c1=O
InChIInChI=1S/C28H35ClN4O/c1-2-24-28(34)31-25-13-8-20(18-26(25)30-24)19-27(21-9-11-22(29)12-10-21)33-16-14-32(15-17-33)23-6-4-3-5-7-23/h8-13,18,23,27H,2-7,14-17,19H2,1H3,(H,31,34)
InChIKeyRIXHUIHIJXIQGR-UHFFFAOYSA-N
XLogP5.37
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.07
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-ethyl-1H-quinoxalin-2-one?
The IUPAC name of 6-[2-(4-chlorophenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-ethyl-1H-quinoxalin-2-one (CID 58836861) is 6-[2-(4-chlorophenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-ethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 6-[2-(4-chlorophenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-ethyl-1H-quinoxalin-2-one?
The canonical SMILES for 6-[2-(4-chlorophenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-ethyl-1H-quinoxalin-2-one is CCc1nc2cc(CC(c3ccc(Cl)cc3)N3CCN(C4CCCCC4)CC3)ccc2[nH]c1=O.
What is the InChIKey of 6-[2-(4-chlorophenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-ethyl-1H-quinoxalin-2-one?
The InChIKey is RIXHUIHIJXIQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O/c1-2-24-28(34)31-25-13-8-20(18-26(25)30-24)19-27(21-9-11-22(29)12-10-21)33-16-14-32(15-17-33)23-6-4-3-5-7-23/h8-13,18,23,27H,2-7,14-17,19H2,1H3,(H,31,34).
What are the key properties of 6-[2-(4-chlorophenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-ethyl-1H-quinoxalin-2-one?
6-[2-(4-chlorophenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-ethyl-1H-quinoxalin-2-one has a molecular weight of 479.07 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-ethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 58836861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).