2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylquinoxaline

C27H28N4 — CID 139230984

IUPAC2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylquinoxaline
SMILESCc1ccc(CN2CCN(c3nc4ccccc4nc3-c3ccccc3)CC2)cc1C
InChIInChI=1S/C27H28N4/c1-20-12-13-22(18-21(20)2)19-30-14-16-31(17-15-30)27-26(23-8-4-3-5-9-23)28-24-10-6-7-11-25(24)29-27/h3-13,18H,14-17,19H2,1-2H3
InChIKeyGXJCPQCYKFHRLO-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.24
Rot. Bonds4

About 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylquinoxaline

2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylquinoxaline (PubChem CID 139230984) has the molecular formula C27H28N4 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylquinoxaline.

Molecular Properties

Compound Name2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylquinoxaline
PubChem CID139230984
Molecular FormulaC27H28N4
Molecular Weight408.55 g/mol
Exact Mass408.23
IUPAC Name2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylquinoxaline
SMILESCc1ccc(CN2CCN(c3nc4ccccc4nc3-c3ccccc3)CC2)cc1C
InChIInChI=1S/C27H28N4/c1-20-12-13-22(18-21(20)2)19-30-14-16-31(17-15-30)27-26(23-8-4-3-5-9-23)28-24-10-6-7-11-25(24)29-27/h3-13,18H,14-17,19H2,1-2H3
InChIKeyGXJCPQCYKFHRLO-UHFFFAOYSA-N
XLogP5.24
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylquinoxaline?
The IUPAC name of 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylquinoxaline (CID 139230984) is 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylquinoxaline.
What is the SMILES notation for 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylquinoxaline?
The canonical SMILES for 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylquinoxaline is Cc1ccc(CN2CCN(c3nc4ccccc4nc3-c3ccccc3)CC2)cc1C.
What is the InChIKey of 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylquinoxaline?
The InChIKey is GXJCPQCYKFHRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4/c1-20-12-13-22(18-21(20)2)19-30-14-16-31(17-15-30)27-26(23-8-4-3-5-9-23)28-24-10-6-7-11-25(24)29-27/h3-13,18H,14-17,19H2,1-2H3.
What are the key properties of 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylquinoxaline?
2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylquinoxaline has a molecular weight of 408.55 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylquinoxaline is sourced from PubChem (CID 139230984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).