4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carbohydrazide

C25H32FN7O — CID 122193467

IUPAC4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carbohydrazide
SMILESCCN1CCN(CCCNc2ccc(Nc3c(C(=O)NN)cnc4ccc(F)cc34)cc2)CC1
InChIInChI=1S/C25H32FN7O/c1-2-32-12-14-33(15-13-32)11-3-10-28-19-5-7-20(8-6-19)30-24-21-16-18(26)4-9-23(21)29-17-22(24)25(34)31-27/h4-9,16-17,28H,2-3,10-15,27H2,1H3,(H,29,30)(H,31,34)
InChIKeySEDAYQHCORRHEK-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.16
Rot. Bonds9

About 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carbohydrazide

4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carbohydrazide (PubChem CID 122193467) has the molecular formula C25H32FN7O and a molecular weight of 465.58 g/mol. Its IUPAC name is 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carbohydrazide.

Molecular Properties

Compound Name4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carbohydrazide
PubChem CID122193467
Molecular FormulaC25H32FN7O
Molecular Weight465.58 g/mol
Exact Mass465.27
IUPAC Name4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carbohydrazide
SMILESCCN1CCN(CCCNc2ccc(Nc3c(C(=O)NN)cnc4ccc(F)cc34)cc2)CC1
InChIInChI=1S/C25H32FN7O/c1-2-32-12-14-33(15-13-32)11-3-10-28-19-5-7-20(8-6-19)30-24-21-16-18(26)4-9-23(21)29-17-22(24)25(34)31-27/h4-9,16-17,28H,2-3,10-15,27H2,1H3,(H,29,30)(H,31,34)
InChIKeySEDAYQHCORRHEK-UHFFFAOYSA-N
XLogP3.16
TPSA98.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-6-fluoroquinoline-3-carbohydrazide?
The IUPAC name of 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carbohydrazide (CID 122193467) is 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carbohydrazide.
What is the SMILES notation for 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carbohydrazide?
The canonical SMILES for 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carbohydrazide is CCN1CCN(CCCNc2ccc(Nc3c(C(=O)NN)cnc4ccc(F)cc34)cc2)CC1.
What is the InChIKey of 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carbohydrazide?
The InChIKey is SEDAYQHCORRHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN7O/c1-2-32-12-14-33(15-13-32)11-3-10-28-19-5-7-20(8-6-19)30-24-21-16-18(26)4-9-23(21)29-17-22(24)25(34)31-27/h4-9,16-17,28H,2-3,10-15,27H2,1H3,(H,29,30)(H,31,34).
What are the key properties of 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carbohydrazide?
4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carbohydrazide has a molecular weight of 465.58 g/mol, XLogP of 3.16, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carbohydrazide is sourced from PubChem (CID 122193467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).