N-[3-(3,5-dimethylpiperidin-1-ium-1-yl)propyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide

C23H33N4O2+ — CID 4582584

IUPACN-[3-(3,5-dimethylpiperidin-1-ium-1-yl)propyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCc1ccc(-c2ccc(=O)n(CC(=O)NCCC[NH+]3CC(C)CC(C)C3)n2)cc1
InChIInChI=1S/C23H32N4O2/c1-17-5-7-20(8-6-17)21-9-10-23(29)27(25-21)16-22(28)24-11-4-12-26-14-18(2)13-19(3)15-26/h5-10,18-19H,4,11-16H2,1-3H3,(H,24,28)/p+1
InChIKeyRSZSQLVXECBZQI-UHFFFAOYSA-O
MW397.54 g/mol
LogP1.29
Rot. Bonds7

About N-[3-(3,5-dimethylpiperidin-1-ium-1-yl)propyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide

N-[3-(3,5-dimethylpiperidin-1-ium-1-yl)propyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 4582584) has the molecular formula C23H33N4O2+ and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpiperidin-1-ium-1-yl)propyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpiperidin-1-ium-1-yl)propyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID4582584
Molecular FormulaC23H33N4O2+
Molecular Weight397.54 g/mol
Exact Mass397.26
IUPAC NameN-[3-(3,5-dimethylpiperidin-1-ium-1-yl)propyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCc1ccc(-c2ccc(=O)n(CC(=O)NCCC[NH+]3CC(C)CC(C)C3)n2)cc1
InChIInChI=1S/C23H32N4O2/c1-17-5-7-20(8-6-17)21-9-10-23(29)27(25-21)16-22(28)24-11-4-12-26-14-18(2)13-19(3)15-26/h5-10,18-19H,4,11-16H2,1-3H3,(H,24,28)/p+1
InChIKeyRSZSQLVXECBZQI-UHFFFAOYSA-O
XLogP1.29
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 5099385
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 20968372
N-[3-(furan-2-yl)propyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 56643056
2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 4582591
N-butyl-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 4064418
N-[2-(4-methoxyphenoxy)ethyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050625
N-[2-(1H-imidazol-5-yl)ethyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 56643063
N-[3-[benzyl(butyl)amino]propyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 20968334
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 7659873
4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid
CID 51053004
2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 121050686
N-(3-hydroxybutyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 111429019

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpiperidin-1-ium-1-yl)propyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-[3-(3,5-dimethylpiperidin-1-ium-1-yl)propyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide (CID 4582584) is N-[3-(3,5-dimethylpiperidin-1-ium-1-yl)propyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-[3-(3,5-dimethylpiperidin-1-ium-1-yl)propyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-[3-(3,5-dimethylpiperidin-1-ium-1-yl)propyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide is Cc1ccc(-c2ccc(=O)n(CC(=O)NCCC[NH+]3CC(C)CC(C)C3)n2)cc1.
What is the InChIKey of N-[3-(3,5-dimethylpiperidin-1-ium-1-yl)propyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is RSZSQLVXECBZQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H32N4O2/c1-17-5-7-20(8-6-17)21-9-10-23(29)27(25-21)16-22(28)24-11-4-12-26-14-18(2)13-19(3)15-26/h5-10,18-19H,4,11-16H2,1-3H3,(H,24,28)/p+1.
What are the key properties of N-[3-(3,5-dimethylpiperidin-1-ium-1-yl)propyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide?
N-[3-(3,5-dimethylpiperidin-1-ium-1-yl)propyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 397.54 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpiperidin-1-ium-1-yl)propyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 4582584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).