4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(4-propoxyphenyl)quinoline

C31H35N3O2 — CID 71734204

IUPAC4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(4-propoxyphenyl)quinoline
SMILESCCCOc1ccc(-c2cc(OCCN3CCN(Cc4ccccc4)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C31H35N3O2/c1-2-21-35-27-14-12-26(13-15-27)30-23-31(28-10-6-7-11-29(28)32-30)36-22-20-33-16-18-34(19-17-33)24-25-8-4-3-5-9-25/h3-15,23H,2,16-22,24H2,1H3
InChIKeyXOYWIWVXJJPLGN-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.89
Rot. Bonds10

About 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(4-propoxyphenyl)quinoline

4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(4-propoxyphenyl)quinoline (PubChem CID 71734204) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(4-propoxyphenyl)quinoline.

Molecular Properties

Compound Name4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(4-propoxyphenyl)quinoline
PubChem CID71734204
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(4-propoxyphenyl)quinoline
SMILESCCCOc1ccc(-c2cc(OCCN3CCN(Cc4ccccc4)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C31H35N3O2/c1-2-21-35-27-14-12-26(13-15-27)30-23-31(28-10-6-7-11-29(28)32-30)36-22-20-33-16-18-34(19-17-33)24-25-8-4-3-5-9-25/h3-15,23H,2,16-22,24H2,1H3
InChIKeyXOYWIWVXJJPLGN-UHFFFAOYSA-N
XLogP5.89
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(4-propoxyphenyl)quinoline?
The IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(4-propoxyphenyl)quinoline (CID 71734204) is 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(4-propoxyphenyl)quinoline.
What is the SMILES notation for 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(4-propoxyphenyl)quinoline?
The canonical SMILES for 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(4-propoxyphenyl)quinoline is CCCOc1ccc(-c2cc(OCCN3CCN(Cc4ccccc4)CC3)c3ccccc3n2)cc1.
What is the InChIKey of 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(4-propoxyphenyl)quinoline?
The InChIKey is XOYWIWVXJJPLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-2-21-35-27-14-12-26(13-15-27)30-23-31(28-10-6-7-11-29(28)32-30)36-22-20-33-16-18-34(19-17-33)24-25-8-4-3-5-9-25/h3-15,23H,2,16-22,24H2,1H3.
What are the key properties of 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(4-propoxyphenyl)quinoline?
4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(4-propoxyphenyl)quinoline has a molecular weight of 481.64 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(4-propoxyphenyl)quinoline is sourced from PubChem (CID 71734204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).