N-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline

C25H29FN4 — CID 122184672

IUPACN-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline
SMILESFc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1
InChIInChI=1S/C25H29FN4/c26-22-10-8-21(9-11-22)25-15-14-24(28-29-25)5-4-16-27-23-12-6-20(7-13-23)19-30-17-2-1-3-18-30/h6-15,27H,1-5,16-19H2
InChIKeyCFIVGUWEJMEWCY-UHFFFAOYSA-N
MW404.53 g/mol
LogP5.31
Rot. Bonds8

About N-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline

N-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline (PubChem CID 122184672) has the molecular formula C25H29FN4 and a molecular weight of 404.53 g/mol. Its IUPAC name is N-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline
PubChem CID122184672
Molecular FormulaC25H29FN4
Molecular Weight404.53 g/mol
Exact Mass404.24
IUPAC NameN-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline
SMILESFc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1
InChIInChI=1S/C25H29FN4/c26-22-10-8-21(9-11-22)25-15-14-24(28-29-25)5-4-16-27-23-12-6-20(7-13-23)19-30-17-2-1-3-18-30/h6-15,27H,1-5,16-19H2
InChIKeyCFIVGUWEJMEWCY-UHFFFAOYSA-N
XLogP5.31
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline?
The IUPAC name of N-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline (CID 122184672) is N-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline.
What is the SMILES notation for N-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline?
The canonical SMILES for N-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline is Fc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1.
What is the InChIKey of N-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline?
The InChIKey is CFIVGUWEJMEWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4/c26-22-10-8-21(9-11-22)25-15-14-24(28-29-25)5-4-16-27-23-12-6-20(7-13-23)19-30-17-2-1-3-18-30/h6-15,27H,1-5,16-19H2.
What are the key properties of N-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline?
N-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline has a molecular weight of 404.53 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline is sourced from PubChem (CID 122184672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).