2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one

C26H29N3O2 — CID 121051013

IUPAC2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one
SMILESCCc1ccc(-c2ccc(=O)n(CC(=O)N3CCC(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C26H29N3O2/c1-2-20-8-10-23(11-9-20)24-12-13-25(30)29(27-24)19-26(31)28-16-14-22(15-17-28)18-21-6-4-3-5-7-21/h3-13,22H,2,14-19H2,1H3
InChIKeyIFYOBOLFNUSMSG-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.95
Rot. Bonds6

About 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one (PubChem CID 121051013) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one
PubChem CID121051013
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one
SMILESCCc1ccc(-c2ccc(=O)n(CC(=O)N3CCC(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C26H29N3O2/c1-2-20-8-10-23(11-9-20)24-12-13-25(30)29(27-24)19-26(31)28-16-14-22(15-17-28)18-21-6-4-3-5-7-21/h3-13,22H,2,14-19H2,1H3
InChIKeyIFYOBOLFNUSMSG-UHFFFAOYSA-N
XLogP3.95
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-ethylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 121050859
2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 16885034
2-(2-oxo-2-pyrrolidin-1-ylethyl)-6-phenylpyridazin-3-one
CID 7659647
2-[2-(azepan-1-yl)-2-oxoethyl]-6-phenylpyridazin-3-one
CID 7659649
6-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 7664527
6-(4-ethylphenyl)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 121050965
N-butan-2-yl-2-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]piperazin-1-yl]acetamide
CID 55830035
2-[(4-benzylpiperidin-1-yl)methyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 11280723
2-[[1-(2-benzylsulfanylacetyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
CID 126852418
(1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 166254766
2-[[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
CID 126854681
N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 46372473

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one?
The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one (CID 121051013) is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one?
The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one is CCc1ccc(-c2ccc(=O)n(CC(=O)N3CCC(Cc4ccccc4)CC3)n2)cc1.
What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one?
The InChIKey is IFYOBOLFNUSMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-2-20-8-10-23(11-9-20)24-12-13-25(30)29(27-24)19-26(31)28-16-14-22(15-17-28)18-21-6-4-3-5-7-21/h3-13,22H,2,14-19H2,1H3.
What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one?
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one has a molecular weight of 415.54 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one is sourced from PubChem (CID 121051013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).