4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]quinoline-3-carboxylic acid

C25H30N4O3 — CID 122193523

IUPAC4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]quinoline-3-carboxylic acid
SMILESCCN1CCN(CCCOc2ccc(Nc3c(C(=O)O)cnc4ccccc34)cc2)CC1
InChIInChI=1S/C25H30N4O3/c1-2-28-13-15-29(16-14-28)12-5-17-32-20-10-8-19(9-11-20)27-24-21-6-3-4-7-23(21)26-18-22(24)25(30)31/h3-4,6-11,18H,2,5,12-17H2,1H3,(H,26,27)(H,30,31)
InChIKeyFSPXQXFCDSPPRX-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.08
Rot. Bonds9

About 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]quinoline-3-carboxylic acid

4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]quinoline-3-carboxylic acid (PubChem CID 122193523) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]quinoline-3-carboxylic acid
PubChem CID122193523
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]quinoline-3-carboxylic acid
SMILESCCN1CCN(CCCOc2ccc(Nc3c(C(=O)O)cnc4ccccc34)cc2)CC1
InChIInChI=1S/C25H30N4O3/c1-2-28-13-15-29(16-14-28)12-5-17-32-20-10-8-19(9-11-20)27-24-21-6-3-4-7-23(21)26-18-22(24)25(30)31/h3-4,6-11,18H,2,5,12-17H2,1H3,(H,26,27)(H,30,31)
InChIKeyFSPXQXFCDSPPRX-UHFFFAOYSA-N
XLogP4.08
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]quinoline-3-carboxylic acid?
The IUPAC name of 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]quinoline-3-carboxylic acid (CID 122193523) is 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]quinoline-3-carboxylic acid.
What is the SMILES notation for 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]quinoline-3-carboxylic acid?
The canonical SMILES for 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]quinoline-3-carboxylic acid is CCN1CCN(CCCOc2ccc(Nc3c(C(=O)O)cnc4ccccc34)cc2)CC1.
What is the InChIKey of 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]quinoline-3-carboxylic acid?
The InChIKey is FSPXQXFCDSPPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-2-28-13-15-29(16-14-28)12-5-17-32-20-10-8-19(9-11-20)27-24-21-6-3-4-7-23(21)26-18-22(24)25(30)31/h3-4,6-11,18H,2,5,12-17H2,1H3,(H,26,27)(H,30,31).
What are the key properties of 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]quinoline-3-carboxylic acid?
4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]quinoline-3-carboxylic acid has a molecular weight of 434.54 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]quinoline-3-carboxylic acid is sourced from PubChem (CID 122193523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).