4-[6-[3-[4-(piperidin-1-ylmethyl)anilino]propyl]pyridazin-3-yl]benzonitrile

C26H29N5 — CID 122184673

IUPAC4-[6-[3-[4-(piperidin-1-ylmethyl)anilino]propyl]pyridazin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1
InChIInChI=1S/C26H29N5/c27-19-21-6-10-23(11-7-21)26-15-14-25(29-30-26)5-4-16-28-24-12-8-22(9-13-24)20-31-17-2-1-3-18-31/h6-15,28H,1-5,16-18,20H2
InChIKeyULODTCAXRIIVLU-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.05
Rot. Bonds8

About 4-[6-[3-[4-(piperidin-1-ylmethyl)anilino]propyl]pyridazin-3-yl]benzonitrile

4-[6-[3-[4-(piperidin-1-ylmethyl)anilino]propyl]pyridazin-3-yl]benzonitrile (PubChem CID 122184673) has the molecular formula C26H29N5 and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-[6-[3-[4-(piperidin-1-ylmethyl)anilino]propyl]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[3-[4-(piperidin-1-ylmethyl)anilino]propyl]pyridazin-3-yl]benzonitrile
PubChem CID122184673
Molecular FormulaC26H29N5
Molecular Weight411.55 g/mol
Exact Mass411.24
IUPAC Name4-[6-[3-[4-(piperidin-1-ylmethyl)anilino]propyl]pyridazin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1
InChIInChI=1S/C26H29N5/c27-19-21-6-10-23(11-7-21)26-15-14-25(29-30-26)5-4-16-28-24-12-8-22(9-13-24)20-31-17-2-1-3-18-31/h6-15,28H,1-5,16-18,20H2
InChIKeyULODTCAXRIIVLU-UHFFFAOYSA-N
XLogP5.05
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[6-[3-[4-(piperidin-1-ylmethyl)anilino]propyl]pyridazin-3-yl]benzonitrile?
The IUPAC name of 4-[6-[3-[4-(piperidin-1-ylmethyl)anilino]propyl]pyridazin-3-yl]benzonitrile (CID 122184673) is 4-[6-[3-[4-(piperidin-1-ylmethyl)anilino]propyl]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-[3-[4-(piperidin-1-ylmethyl)anilino]propyl]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 4-[6-[3-[4-(piperidin-1-ylmethyl)anilino]propyl]pyridazin-3-yl]benzonitrile is N#Cc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1.
What is the InChIKey of 4-[6-[3-[4-(piperidin-1-ylmethyl)anilino]propyl]pyridazin-3-yl]benzonitrile?
The InChIKey is ULODTCAXRIIVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5/c27-19-21-6-10-23(11-7-21)26-15-14-25(29-30-26)5-4-16-28-24-12-8-22(9-13-24)20-31-17-2-1-3-18-31/h6-15,28H,1-5,16-18,20H2.
What are the key properties of 4-[6-[3-[4-(piperidin-1-ylmethyl)anilino]propyl]pyridazin-3-yl]benzonitrile?
4-[6-[3-[4-(piperidin-1-ylmethyl)anilino]propyl]pyridazin-3-yl]benzonitrile has a molecular weight of 411.55 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-[4-(piperidin-1-ylmethyl)anilino]propyl]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 122184673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).