8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile

C21H22N4O — CID 141044989

IUPAC8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile
SMILESCN1CCN(CCOc2ccc3cc4cc(C#N)cnc4cc3c2)CC1
InChIInChI=1S/C21H22N4O/c1-24-4-6-25(7-5-24)8-9-26-20-3-2-17-11-19-10-16(14-22)15-23-21(19)13-18(17)12-20/h2-3,10-13,15H,4-9H2,1H3
InChIKeyQASMMPFKGZZODI-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.89
Rot. Bonds4

About 8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile

8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile (PubChem CID 141044989) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile
PubChem CID141044989
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile
SMILESCN1CCN(CCOc2ccc3cc4cc(C#N)cnc4cc3c2)CC1
InChIInChI=1S/C21H22N4O/c1-24-4-6-25(7-5-24)8-9-26-20-3-2-17-11-19-10-16(14-22)15-23-21(19)13-18(17)12-20/h2-3,10-13,15H,4-9H2,1H3
InChIKeyQASMMPFKGZZODI-UHFFFAOYSA-N
XLogP2.89
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile?
The IUPAC name of 8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile (CID 141044989) is 8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile.
What is the SMILES notation for 8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile?
The canonical SMILES for 8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile is CN1CCN(CCOc2ccc3cc4cc(C#N)cnc4cc3c2)CC1.
What is the InChIKey of 8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile?
The InChIKey is QASMMPFKGZZODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-24-4-6-25(7-5-24)8-9-26-20-3-2-17-11-19-10-16(14-22)15-23-21(19)13-18(17)12-20/h2-3,10-13,15H,4-9H2,1H3.
What are the key properties of 8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile?
8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile has a molecular weight of 346.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile is sourced from PubChem (CID 141044989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).