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

C25H31N5O2 — CID 122193527

IUPAC4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]quinoline-3-carboxylic acid
SMILESCCN1CCN(CCCNc2ccc(Nc3c(C(=O)O)cnc4ccccc34)cc2)CC1
InChIInChI=1S/C25H31N5O2/c1-2-29-14-16-30(17-15-29)13-5-12-26-19-8-10-20(11-9-19)28-24-21-6-3-4-7-23(21)27-18-22(24)25(31)32/h3-4,6-11,18,26H,2,5,12-17H2,1H3,(H,27,28)(H,31,32)
InChIKeyXMKDXYIOGDNUGH-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.12
Rot. Bonds9

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

4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]quinoline-3-carboxylic acid (PubChem CID 122193527) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]quinoline-3-carboxylic acid
PubChem CID122193527
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]quinoline-3-carboxylic acid
SMILESCCN1CCN(CCCNc2ccc(Nc3c(C(=O)O)cnc4ccccc34)cc2)CC1
InChIInChI=1S/C25H31N5O2/c1-2-29-14-16-30(17-15-29)13-5-12-26-19-8-10-20(11-9-19)28-24-21-6-3-4-7-23(21)27-18-22(24)25(31)32/h3-4,6-11,18,26H,2,5,12-17H2,1H3,(H,27,28)(H,31,32)
InChIKeyXMKDXYIOGDNUGH-UHFFFAOYSA-N
XLogP4.12
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'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)propylamino]anilino]quinoline-3-carboxylic acid?
The IUPAC name of 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]quinoline-3-carboxylic acid (CID 122193527) is 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]quinoline-3-carboxylic acid.
What is the SMILES notation for 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]quinoline-3-carboxylic acid?
The canonical SMILES for 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]quinoline-3-carboxylic acid is CCN1CCN(CCCNc2ccc(Nc3c(C(=O)O)cnc4ccccc34)cc2)CC1.
What is the InChIKey of 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]quinoline-3-carboxylic acid?
The InChIKey is XMKDXYIOGDNUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-2-29-14-16-30(17-15-29)13-5-12-26-19-8-10-20(11-9-19)28-24-21-6-3-4-7-23(21)27-18-22(24)25(31)32/h3-4,6-11,18,26H,2,5,12-17H2,1H3,(H,27,28)(H,31,32).
What are the key properties of 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]quinoline-3-carboxylic acid?
4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]quinoline-3-carboxylic acid has a molecular weight of 433.56 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]quinoline-3-carboxylic acid is sourced from PubChem (CID 122193527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).