ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate

C24H27ClN4O2 — CID 39886321

IUPACethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C)c(C)cc2nc1N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C24H27ClN4O2/c1-5-31-24(30)22-23(27-20-13-17(4)16(3)12-19(20)26-22)29-10-8-28(9-11-29)21-14-18(25)7-6-15(21)2/h6-7,12-14H,5,8-11H2,1-4H3
InChIKeyMMWAPRKNSFNBGS-UHFFFAOYSA-N
MW438.96 g/mol
LogP4.71
Rot. Bonds4

About ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate

ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate (PubChem CID 39886321) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
PubChem CID39886321
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Nameethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C)c(C)cc2nc1N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C24H27ClN4O2/c1-5-31-24(30)22-23(27-20-13-17(4)16(3)12-19(20)26-22)29-10-8-28(9-11-29)21-14-18(25)7-6-15(21)2/h6-7,12-14H,5,8-11H2,1-4H3
InChIKeyMMWAPRKNSFNBGS-UHFFFAOYSA-N
XLogP4.71
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate (CID 39886321) is ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate is CCOC(=O)c1nc2cc(C)c(C)cc2nc1N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate?
The InChIKey is MMWAPRKNSFNBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c1-5-31-24(30)22-23(27-20-13-17(4)16(3)12-19(20)26-22)29-10-8-28(9-11-29)21-14-18(25)7-6-15(21)2/h6-7,12-14H,5,8-11H2,1-4H3.
What are the key properties of ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate?
ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate has a molecular weight of 438.96 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate is sourced from PubChem (CID 39886321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).