2-(3,4-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydroquinoxaline

C22H22N2 — CID 4849021

IUPAC2-(3,4-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydroquinoxaline
SMILESCc1ccc(-c2nc3c(nc2-c2ccccc2)CCCC3)cc1C
InChIInChI=1S/C22H22N2/c1-15-12-13-18(14-16(15)2)22-21(17-8-4-3-5-9-17)23-19-10-6-7-11-20(19)24-22/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3
InChIKeyBAUVETPIRLQRQP-UHFFFAOYSA-N
MW314.43 g/mol
LogP5.31
Rot. Bonds2

About 2-(3,4-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydroquinoxaline

2-(3,4-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydroquinoxaline (PubChem CID 4849021) has the molecular formula C22H22N2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydroquinoxaline.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydroquinoxaline
PubChem CID4849021
Molecular FormulaC22H22N2
Molecular Weight314.43 g/mol
Exact Mass314.18
IUPAC Name2-(3,4-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydroquinoxaline
SMILESCc1ccc(-c2nc3c(nc2-c2ccccc2)CCCC3)cc1C
InChIInChI=1S/C22H22N2/c1-15-12-13-18(14-16(15)2)22-21(17-8-4-3-5-9-17)23-19-10-6-7-11-20(19)24-22/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3
InChIKeyBAUVETPIRLQRQP-UHFFFAOYSA-N
XLogP5.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydroquinoxaline?
The IUPAC name of 2-(3,4-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydroquinoxaline (CID 4849021) is 2-(3,4-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydroquinoxaline.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydroquinoxaline?
The canonical SMILES for 2-(3,4-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydroquinoxaline is Cc1ccc(-c2nc3c(nc2-c2ccccc2)CCCC3)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydroquinoxaline?
The InChIKey is BAUVETPIRLQRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2/c1-15-12-13-18(14-16(15)2)22-21(17-8-4-3-5-9-17)23-19-10-6-7-11-20(19)24-22/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydroquinoxaline?
2-(3,4-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydroquinoxaline has a molecular weight of 314.43 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydroquinoxaline is sourced from PubChem (CID 4849021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).