ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate

C23H26N4O2 — CID 50764980

IUPACethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1N1CCN(c2ccc(C)cc2C)CC1
InChIInChI=1S/C23H26N4O2/c1-4-29-23(28)21-22(25-19-8-6-5-7-18(19)24-21)27-13-11-26(12-14-27)20-10-9-16(2)15-17(20)3/h5-10,15H,4,11-14H2,1-3H3
InChIKeyPPOSHXOBSXENAL-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.75
Rot. Bonds4

About ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate

ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate (PubChem CID 50764980) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
PubChem CID50764980
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Nameethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1N1CCN(c2ccc(C)cc2C)CC1
InChIInChI=1S/C23H26N4O2/c1-4-29-23(28)21-22(25-19-8-6-5-7-18(19)24-21)27-13-11-26(12-14-27)20-10-9-16(2)15-17(20)3/h5-10,15H,4,11-14H2,1-3H3
InChIKeyPPOSHXOBSXENAL-UHFFFAOYSA-N
XLogP3.75
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate (CID 50764980) is ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate is CCOC(=O)c1nc2ccccc2nc1N1CCN(c2ccc(C)cc2C)CC1.
What is the InChIKey of ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate?
The InChIKey is PPOSHXOBSXENAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-4-29-23(28)21-22(25-19-8-6-5-7-18(19)24-21)27-13-11-26(12-14-27)20-10-9-16(2)15-17(20)3/h5-10,15H,4,11-14H2,1-3H3.
What are the key properties of ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate?
ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate is sourced from PubChem (CID 50764980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).