2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C22H26N4 — CID 112806857

IUPAC2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cccc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2)c1C
InChIInChI=1S/C22H26N4/c1-16-6-5-9-21(17(16)2)25-10-12-26(13-11-25)22-19(15-23)14-18-7-3-4-8-20(18)24-22/h5-6,9,14H,3-4,7-8,10-13H2,1-2H3
InChIKeyHQJNJSXZMUJECM-UHFFFAOYSA-N
MW346.48 g/mol
LogP3.78
Rot. Bonds2

About 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 112806857) has the molecular formula C22H26N4 and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID112806857
Molecular FormulaC22H26N4
Molecular Weight346.48 g/mol
Exact Mass346.22
IUPAC Name2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cccc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2)c1C
InChIInChI=1S/C22H26N4/c1-16-6-5-9-21(17(16)2)25-10-12-26(13-11-25)22-19(15-23)14-18-7-3-4-8-20(18)24-22/h5-6,9,14H,3-4,7-8,10-13H2,1-2H3
InChIKeyHQJNJSXZMUJECM-UHFFFAOYSA-N
XLogP3.78
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 62232170
2-(4-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 64681398
2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 146079862
2-[4-(5-chloro-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 172893178
2-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 146079973
2-(4-methylazepan-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63627036
2-(4,4-dimethylazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 65280859
2-(3-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 54940480
2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 155800243
2-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 146079860
2-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 62487091
2-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126893638

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 112806857) is 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cccc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2)c1C.
What is the InChIKey of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is HQJNJSXZMUJECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4/c1-16-6-5-9-21(17(16)2)25-10-12-26(13-11-25)22-19(15-23)14-18-7-3-4-8-20(18)24-22/h5-6,9,14H,3-4,7-8,10-13H2,1-2H3.
What are the key properties of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 346.48 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 112806857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).