N-[3-(4-benzylpiperidin-1-ium-1-yl)propyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide

C27H35N4O2+ — CID 3495514

IUPACN-[3-(4-benzylpiperidin-1-ium-1-yl)propyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide
SMILESO=C(CN1NC(c2ccccc2)=CCC1=O)NCCC[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H34N4O2/c32-26(21-31-27(33)13-12-25(29-31)24-10-5-2-6-11-24)28-16-7-17-30-18-14-23(15-19-30)20-22-8-3-1-4-9-22/h1-6,8-12,23,29H,7,13-21H2,(H,28,32)/p+1
InChIKeyBUAGFLNKZILBFI-UHFFFAOYSA-O
MW447.60 g/mol
LogP1.81
Rot. Bonds9

About N-[3-(4-benzylpiperidin-1-ium-1-yl)propyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide

N-[3-(4-benzylpiperidin-1-ium-1-yl)propyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide (PubChem CID 3495514) has the molecular formula C27H35N4O2+ and a molecular weight of 447.60 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-ium-1-yl)propyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-ium-1-yl)propyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide
PubChem CID3495514
Molecular FormulaC27H35N4O2+
Molecular Weight447.60 g/mol
Exact Mass447.28
IUPAC NameN-[3-(4-benzylpiperidin-1-ium-1-yl)propyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide
SMILESO=C(CN1NC(c2ccccc2)=CCC1=O)NCCC[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H34N4O2/c32-26(21-31-27(33)13-12-25(29-31)24-10-5-2-6-11-24)28-16-7-17-30-18-14-23(15-19-30)20-22-8-3-1-4-9-22/h1-6,8-12,23,29H,7,13-21H2,(H,28,32)/p+1
InChIKeyBUAGFLNKZILBFI-UHFFFAOYSA-O
XLogP1.81
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-[6-(4-chlorophenyl)-3-oxo-1,4-dihydropyridazin-2-yl]acetamide
CID 4280262
N-[2-(dimethylamino)ethyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide
CID 5060364
N-[3-[bis(2-methylpropyl)amino]propyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide
CID 3495110
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide
CID 4206556
2-[6-(4-methoxyphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]-N-[3-(N-methylanilino)propyl]acetamide
CID 3303097
N-(2-methoxyethyl)-2-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]acetamide
CID 3636855
N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-2,2-diphenylacetamide
CID 9051562
2-(4-benzylpiperidin-1-ium-1-yl)acetamide
CID 40636152
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)propanamide
CID 4988354
2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)acetamide
CID 42851078
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetamide
CID 20968221
3-(4-benzylpiperidin-1-yl)-3-oxo-N-(3-phenylpropyl)propanamide
CID 108951179

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-ium-1-yl)propyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide?
The IUPAC name of N-[3-(4-benzylpiperidin-1-ium-1-yl)propyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide (CID 3495514) is N-[3-(4-benzylpiperidin-1-ium-1-yl)propyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-ium-1-yl)propyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-ium-1-yl)propyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide is O=C(CN1NC(c2ccccc2)=CCC1=O)NCCC[NH+]1CCC(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-ium-1-yl)propyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide?
The InChIKey is BUAGFLNKZILBFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H34N4O2/c32-26(21-31-27(33)13-12-25(29-31)24-10-5-2-6-11-24)28-16-7-17-30-18-14-23(15-19-30)20-22-8-3-1-4-9-22/h1-6,8-12,23,29H,7,13-21H2,(H,28,32)/p+1.
What are the key properties of N-[3-(4-benzylpiperidin-1-ium-1-yl)propyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide?
N-[3-(4-benzylpiperidin-1-ium-1-yl)propyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide has a molecular weight of 447.60 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperidin-1-ium-1-yl)propyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide is sourced from PubChem (CID 3495514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).