1-[[4-[3-(6-phenoxypyridazin-3-yl)propylamino]phenyl]methyl]piperidin-4-ol

C25H30N4O2 — CID 122184696

IUPAC1-[[4-[3-(6-phenoxypyridazin-3-yl)propylamino]phenyl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
InChIInChI=1S/C25H30N4O2/c30-23-14-17-29(18-15-23)19-20-8-10-21(11-9-20)26-16-4-5-22-12-13-25(28-27-22)31-24-6-2-1-3-7-24/h1-3,6-13,23,26,30H,4-5,14-19H2
InChIKeyFXIMXZUTJXQUOO-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.27
Rot. Bonds9

About 1-[[4-[3-(6-phenoxypyridazin-3-yl)propylamino]phenyl]methyl]piperidin-4-ol

1-[[4-[3-(6-phenoxypyridazin-3-yl)propylamino]phenyl]methyl]piperidin-4-ol (PubChem CID 122184696) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[[4-[3-(6-phenoxypyridazin-3-yl)propylamino]phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[3-(6-phenoxypyridazin-3-yl)propylamino]phenyl]methyl]piperidin-4-ol
PubChem CID122184696
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name1-[[4-[3-(6-phenoxypyridazin-3-yl)propylamino]phenyl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
InChIInChI=1S/C25H30N4O2/c30-23-14-17-29(18-15-23)19-20-8-10-21(11-9-20)26-16-4-5-22-12-13-25(28-27-22)31-24-6-2-1-3-7-24/h1-3,6-13,23,26,30H,4-5,14-19H2
InChIKeyFXIMXZUTJXQUOO-UHFFFAOYSA-N
XLogP4.27
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
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 1-[[4-[3-(6-phenoxypyridazin-3-yl)propylamino]phenyl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[4-[3-(6-phenoxypyridazin-3-yl)propylamino]phenyl]methyl]piperidin-4-ol (CID 122184696) is 1-[[4-[3-(6-phenoxypyridazin-3-yl)propylamino]phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[4-[3-(6-phenoxypyridazin-3-yl)propylamino]phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[4-[3-(6-phenoxypyridazin-3-yl)propylamino]phenyl]methyl]piperidin-4-ol is OC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1.
What is the InChIKey of 1-[[4-[3-(6-phenoxypyridazin-3-yl)propylamino]phenyl]methyl]piperidin-4-ol?
The InChIKey is FXIMXZUTJXQUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c30-23-14-17-29(18-15-23)19-20-8-10-21(11-9-20)26-16-4-5-22-12-13-25(28-27-22)31-24-6-2-1-3-7-24/h1-3,6-13,23,26,30H,4-5,14-19H2.
What are the key properties of 1-[[4-[3-(6-phenoxypyridazin-3-yl)propylamino]phenyl]methyl]piperidin-4-ol?
1-[[4-[3-(6-phenoxypyridazin-3-yl)propylamino]phenyl]methyl]piperidin-4-ol has a molecular weight of 418.54 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(6-phenoxypyridazin-3-yl)propylamino]phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 122184696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).