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

C28H34N4O2 — CID 122184705

IUPACN-[1-[[4-[3-(6-benzylpyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(Cc4ccccc4)nn3)cc2)CC1
InChIInChI=1S/C28H34N4O2/c1-22(33)29-25-15-17-32(18-16-25)21-24-9-13-28(14-10-24)34-19-5-8-26-11-12-27(31-30-26)20-23-6-3-2-4-7-23/h2-4,6-7,9-14,25H,5,8,15-21H2,1H3,(H,29,33)
InChIKeyLGZBYUKKHXYCMF-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.18
Rot. Bonds10

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

N-[1-[[4-[3-(6-benzylpyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide (PubChem CID 122184705) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[1-[[4-[3-(6-benzylpyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[4-[3-(6-benzylpyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide
PubChem CID122184705
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC NameN-[1-[[4-[3-(6-benzylpyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(Cc4ccccc4)nn3)cc2)CC1
InChIInChI=1S/C28H34N4O2/c1-22(33)29-25-15-17-32(18-16-25)21-24-9-13-28(14-10-24)34-19-5-8-26-11-12-27(31-30-26)20-23-6-3-2-4-7-23/h2-4,6-7,9-14,25H,5,8,15-21H2,1H3,(H,29,33)
InChIKeyLGZBYUKKHXYCMF-UHFFFAOYSA-N
XLogP4.18
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.18
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 N-[1-[[4-[3-(6-benzylpyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[[4-[3-(6-benzylpyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide (CID 122184705) is N-[1-[[4-[3-(6-benzylpyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[[4-[3-(6-benzylpyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[[4-[3-(6-benzylpyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(Cc4ccccc4)nn3)cc2)CC1.
What is the InChIKey of N-[1-[[4-[3-(6-benzylpyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide?
The InChIKey is LGZBYUKKHXYCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-22(33)29-25-15-17-32(18-16-25)21-24-9-13-28(14-10-24)34-19-5-8-26-11-12-27(31-30-26)20-23-6-3-2-4-7-23/h2-4,6-7,9-14,25H,5,8,15-21H2,1H3,(H,29,33).
What are the key properties of N-[1-[[4-[3-(6-benzylpyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide?
N-[1-[[4-[3-(6-benzylpyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide has a molecular weight of 458.61 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[3-(6-benzylpyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 122184705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).