N-(3,5-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide

C20H25N3O2 — CID 10020098

IUPACN-(3,5-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
SMILESCc1cc(C)cc(NC(=O)CN2CCC(c3cccc[n+]3[O-])CC2)c1
InChIInChI=1S/C20H25N3O2/c1-15-11-16(2)13-18(12-15)21-20(24)14-22-9-6-17(7-10-22)19-5-3-4-8-23(19)25/h3-5,8,11-13,17H,6-7,9-10,14H2,1-2H3,(H,21,24)
InChIKeyZDCZMCHOLDXSQV-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.75
Rot. Bonds4

About N-(3,5-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide

N-(3,5-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide (PubChem CID 10020098) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
PubChem CID10020098
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC NameN-(3,5-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
SMILESCc1cc(C)cc(NC(=O)CN2CCC(c3cccc[n+]3[O-])CC2)c1
InChIInChI=1S/C20H25N3O2/c1-15-11-16(2)13-18(12-15)21-20(24)14-22-9-6-17(7-10-22)19-5-3-4-8-23(19)25/h3-5,8,11-13,17H,6-7,9-10,14H2,1-2H3,(H,21,24)
InChIKeyZDCZMCHOLDXSQV-UHFFFAOYSA-N
XLogP2.75
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

UR-12460
CID 9889404
N-(3-methylphenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)acetamide
CID 10425450
2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 18741279
N,N-Diethyl-2-[2-oxo-5-pyridin-2-yl-3-(3-m-tolyl-ureido)-2,3-dihydro-benzo[e][1,4]diazepin-1-yl]-acetamide
CID 10323637
N'-(2-Phenylethyl)-N-[2-(4-phenylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]ethanediamide
CID 16017378
Cambridge id 7111576
CID 2174265
1-[(2,5-Dimethyl-phenylcarbamoyl)-methyl]-pyridinium
CID 23724319
4-Methyl-1-(m-tolylcarbamoyl-methyl)-pyridinium
CID 24747032
2-(6-Methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-N-pyridin-2-ylmethyl-acetamide
CID 9842688
N-(4-fluoro-3-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
CID 9997550
N-(4-bromo-2-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
CID 10024158
N-(2-fluorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
CID 10042205

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide (CID 10020098) is N-(3,5-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide is Cc1cc(C)cc(NC(=O)CN2CCC(c3cccc[n+]3[O-])CC2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide?
The InChIKey is ZDCZMCHOLDXSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-15-11-16(2)13-18(12-15)21-20(24)14-22-9-6-17(7-10-22)19-5-3-4-8-23(19)25/h3-5,8,11-13,17H,6-7,9-10,14H2,1-2H3,(H,21,24).
What are the key properties of N-(3,5-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide?
N-(3,5-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide has a molecular weight of 339.44 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 10020098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).