N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide

C28H34N4O2 — CID 46372473

IUPACN-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
SMILESCc1ccc(-c2ccc(=O)n(CCC(=O)NCCN3CCC(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C28H34N4O2/c1-22-7-9-25(10-8-22)26-11-12-28(34)32(30-26)19-15-27(33)29-16-20-31-17-13-24(14-18-31)21-23-5-3-2-4-6-23/h2-12,24H,13-21H2,1H3,(H,29,33)
InChIKeyPGPAEHOTRGXYMJ-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.68
Rot. Bonds9

About N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide

N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide (PubChem CID 46372473) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
PubChem CID46372473
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC NameN-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
SMILESCc1ccc(-c2ccc(=O)n(CCC(=O)NCCN3CCC(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C28H34N4O2/c1-22-7-9-25(10-8-22)26-11-12-28(34)32(30-26)19-15-27(33)29-16-20-31-17-13-24(14-18-31)21-23-5-3-2-4-6-23/h2-12,24H,13-21H2,1H3,(H,29,33)
InChIKeyPGPAEHOTRGXYMJ-UHFFFAOYSA-N
XLogP3.68
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
CID 50815798
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CID 3242957
1-benzyl-3-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]ethyl]urea
CID 42109840
3-(4-benzylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)propanamide
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N-(4-methylphenyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 91061296
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471
2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 4582591
3-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)propanamide
CID 51366097
2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 16885034
2-[(4-benzylpiperidin-1-yl)methyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 11280723
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one
CID 121051013
N-[2-(4-chlorophenyl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 5156985

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide?
The IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide (CID 46372473) is N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide.
What is the SMILES notation for N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide?
The canonical SMILES for N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide is Cc1ccc(-c2ccc(=O)n(CCC(=O)NCCN3CCC(Cc4ccccc4)CC3)n2)cc1.
What is the InChIKey of N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide?
The InChIKey is PGPAEHOTRGXYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-22-7-9-25(10-8-22)26-11-12-28(34)32(30-26)19-15-27(33)29-16-20-31-17-13-24(14-18-31)21-23-5-3-2-4-6-23/h2-12,24H,13-21H2,1H3,(H,29,33).
What are the key properties of N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide?
N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide has a molecular weight of 458.61 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide is sourced from PubChem (CID 46372473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).