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

C23H27N3 — CID 3044980

IUPAC2-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]quinoline
SMILESCc1ccc(N2CCN(CCc3ccc4ccccc4n3)CC2)cc1C
InChIInChI=1S/C23H27N3/c1-18-7-10-22(17-19(18)2)26-15-13-25(14-16-26)12-11-21-9-8-20-5-3-4-6-23(20)24-21/h3-10,17H,11-16H2,1-2H3
InChIKeyFXELDEFOBAJVBY-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.22
Rot. Bonds4

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

2-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]quinoline (PubChem CID 3044980) has the molecular formula C23H27N3 and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]quinoline.

Molecular Properties

Compound Name2-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]quinoline
PubChem CID3044980
Molecular FormulaC23H27N3
Molecular Weight345.49 g/mol
Exact Mass345.22
IUPAC Name2-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]quinoline
SMILESCc1ccc(N2CCN(CCc3ccc4ccccc4n3)CC2)cc1C
InChIInChI=1S/C23H27N3/c1-18-7-10-22(17-19(18)2)26-15-13-25(14-16-26)12-11-21-9-8-20-5-3-4-6-23(20)24-21/h3-10,17H,11-16H2,1-2H3
InChIKeyFXELDEFOBAJVBY-UHFFFAOYSA-N
XLogP4.22
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]quinoline?
The IUPAC name of 2-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]quinoline (CID 3044980) is 2-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]quinoline.
What is the SMILES notation for 2-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]quinoline?
The canonical SMILES for 2-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]quinoline is Cc1ccc(N2CCN(CCc3ccc4ccccc4n3)CC2)cc1C.
What is the InChIKey of 2-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]quinoline?
The InChIKey is FXELDEFOBAJVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3/c1-18-7-10-22(17-19(18)2)26-15-13-25(14-16-26)12-11-21-9-8-20-5-3-4-6-23(20)24-21/h3-10,17H,11-16H2,1-2H3.
What are the key properties of 2-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]quinoline?
2-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]quinoline has a molecular weight of 345.49 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]quinoline is sourced from PubChem (CID 3044980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).