4-benzyl-2-methyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-pyridazine

C26H33N3O — CID 123635910

IUPAC4-benzyl-2-methyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-pyridazine
SMILESCN1CC(Cc2ccccc2)=CC(c2ccc(OCCCN3CCCCC3)cc2)=N1
InChIInChI=1S/C26H33N3O/c1-28-21-23(19-22-9-4-2-5-10-22)20-26(27-28)24-11-13-25(14-12-24)30-18-8-17-29-15-6-3-7-16-29/h2,4-5,9-14,20H,3,6-8,15-19,21H2,1H3
InChIKeyXWLWZUFBXIUBDZ-UHFFFAOYSA-N
MW403.57 g/mol
LogP4.76
Rot. Bonds8

About 4-benzyl-2-methyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-pyridazine

4-benzyl-2-methyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-pyridazine (PubChem CID 123635910) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 4-benzyl-2-methyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-pyridazine.

Molecular Properties

Compound Name4-benzyl-2-methyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-pyridazine
PubChem CID123635910
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name4-benzyl-2-methyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-pyridazine
SMILESCN1CC(Cc2ccccc2)=CC(c2ccc(OCCCN3CCCCC3)cc2)=N1
InChIInChI=1S/C26H33N3O/c1-28-21-23(19-22-9-4-2-5-10-22)20-26(27-28)24-11-13-25(14-12-24)30-18-8-17-29-15-6-3-7-16-29/h2,4-5,9-14,20H,3,6-8,15-19,21H2,1H3
InChIKeyXWLWZUFBXIUBDZ-UHFFFAOYSA-N
XLogP4.76
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
4-benzyl-2-methyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridazin-3-one
CID 59651922
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine
CID 2994905
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-methyl-4-[3-(4-phenylphenoxy)propyl]piperazine;hydrochloride
CID 2995879
1-[3-(4-propylphenoxy)propyl]azepane
CID 91586553
1-[3-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1λ3-iodol-1-yl]methyl]phenoxy]propyl]piperidine
CID 22601269
4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
CID 161417756
3-benzylsulfinyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazine
CID 143841529

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-methyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-pyridazine?
The IUPAC name of 4-benzyl-2-methyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-pyridazine (CID 123635910) is 4-benzyl-2-methyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-pyridazine.
What is the SMILES notation for 4-benzyl-2-methyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-pyridazine?
The canonical SMILES for 4-benzyl-2-methyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-pyridazine is CN1CC(Cc2ccccc2)=CC(c2ccc(OCCCN3CCCCC3)cc2)=N1.
What is the InChIKey of 4-benzyl-2-methyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-pyridazine?
The InChIKey is XWLWZUFBXIUBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O/c1-28-21-23(19-22-9-4-2-5-10-22)20-26(27-28)24-11-13-25(14-12-24)30-18-8-17-29-15-6-3-7-16-29/h2,4-5,9-14,20H,3,6-8,15-19,21H2,1H3.
What are the key properties of 4-benzyl-2-methyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-pyridazine?
4-benzyl-2-methyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-pyridazine has a molecular weight of 403.57 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-methyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-pyridazine is sourced from PubChem (CID 123635910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).