4-[3-[[(3R)-1-pyridazin-3-ylpiperidin-3-yl]amino]propoxy]benzonitrile

C19H23N5O — CID 95764429

IUPAC4-[3-[[(3R)-1-pyridazin-3-ylpiperidin-3-yl]amino]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN[C@@H]2CCCN(c3cccnn3)C2)cc1
InChIInChI=1S/C19H23N5O/c20-14-16-6-8-18(9-7-16)25-13-3-10-21-17-4-2-12-24(15-17)19-5-1-11-22-23-19/h1,5-9,11,17,21H,2-4,10,12-13,15H2/t17-/m1/s1
InChIKeyMSJJINOGCIJAMI-QGZVFWFLSA-N
MW337.43 g/mol
LogP2.38
Rot. Bonds7

About 4-[3-[[(3R)-1-pyridazin-3-ylpiperidin-3-yl]amino]propoxy]benzonitrile

4-[3-[[(3R)-1-pyridazin-3-ylpiperidin-3-yl]amino]propoxy]benzonitrile (PubChem CID 95764429) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 4-[3-[[(3R)-1-pyridazin-3-ylpiperidin-3-yl]amino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[[(3R)-1-pyridazin-3-ylpiperidin-3-yl]amino]propoxy]benzonitrile
PubChem CID95764429
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name4-[3-[[(3R)-1-pyridazin-3-ylpiperidin-3-yl]amino]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN[C@@H]2CCCN(c3cccnn3)C2)cc1
InChIInChI=1S/C19H23N5O/c20-14-16-6-8-18(9-7-16)25-13-3-10-21-17-4-2-12-24(15-17)19-5-1-11-22-23-19/h1,5-9,11,17,21H,2-4,10,12-13,15H2/t17-/m1/s1
InChIKeyMSJJINOGCIJAMI-QGZVFWFLSA-N
XLogP2.38
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
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-[3-[[(3R)-1-pyridazin-3-ylpiperidin-3-yl]amino]propoxy]benzonitrile?
The IUPAC name of 4-[3-[[(3R)-1-pyridazin-3-ylpiperidin-3-yl]amino]propoxy]benzonitrile (CID 95764429) is 4-[3-[[(3R)-1-pyridazin-3-ylpiperidin-3-yl]amino]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[[(3R)-1-pyridazin-3-ylpiperidin-3-yl]amino]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[[(3R)-1-pyridazin-3-ylpiperidin-3-yl]amino]propoxy]benzonitrile is N#Cc1ccc(OCCCN[C@@H]2CCCN(c3cccnn3)C2)cc1.
What is the InChIKey of 4-[3-[[(3R)-1-pyridazin-3-ylpiperidin-3-yl]amino]propoxy]benzonitrile?
The InChIKey is MSJJINOGCIJAMI-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23N5O/c20-14-16-6-8-18(9-7-16)25-13-3-10-21-17-4-2-12-24(15-17)19-5-1-11-22-23-19/h1,5-9,11,17,21H,2-4,10,12-13,15H2/t17-/m1/s1.
What are the key properties of 4-[3-[[(3R)-1-pyridazin-3-ylpiperidin-3-yl]amino]propoxy]benzonitrile?
4-[3-[[(3R)-1-pyridazin-3-ylpiperidin-3-yl]amino]propoxy]benzonitrile has a molecular weight of 337.43 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(3R)-1-pyridazin-3-ylpiperidin-3-yl]amino]propoxy]benzonitrile is sourced from PubChem (CID 95764429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).