N-[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide

C27H32N4O3 — CID 122184706

IUPACN-[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
InChIInChI=1S/C27H32N4O3/c1-21(32)28-23-15-17-31(18-16-23)20-22-9-12-25(13-10-22)33-19-5-6-24-11-14-27(30-29-24)34-26-7-3-2-4-8-26/h2-4,7-14,23H,5-6,15-20H2,1H3,(H,28,32)
InChIKeyHNLWHEXUEWHTOF-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.38
Rot. Bonds10

About N-[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide

N-[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide (PubChem CID 122184706) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide
PubChem CID122184706
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC NameN-[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
InChIInChI=1S/C27H32N4O3/c1-21(32)28-23-15-17-31(18-16-23)20-22-9-12-25(13-10-22)33-19-5-6-24-11-14-27(30-29-24)34-26-7-3-2-4-8-26/h2-4,7-14,23H,5-6,15-20H2,1H3,(H,28,32)
InChIKeyHNLWHEXUEWHTOF-UHFFFAOYSA-N
XLogP4.38
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.38
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 N-[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide (CID 122184706) is N-[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1.
What is the InChIKey of N-[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide?
The InChIKey is HNLWHEXUEWHTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-21(32)28-23-15-17-31(18-16-23)20-22-9-12-25(13-10-22)33-19-5-6-24-11-14-27(30-29-24)34-26-7-3-2-4-8-26/h2-4,7-14,23H,5-6,15-20H2,1H3,(H,28,32).
What are the key properties of N-[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide?
N-[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide has a molecular weight of 460.58 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 122184706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).