N-(2,6-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide

C20H25N3O2 — CID 10042826

IUPACN-(2,6-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCC(c2cccc[n+]2[O-])CC1
InChIInChI=1S/C20H25N3O2/c1-15-6-5-7-16(2)20(15)21-19(24)14-22-12-9-17(10-13-22)18-8-3-4-11-23(18)25/h3-8,11,17H,9-10,12-14H2,1-2H3,(H,21,24)
InChIKeyMARFLGJIKBEUMP-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.75
Rot. Bonds4

About N-(2,6-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide (PubChem CID 10042826) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
PubChem CID10042826
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCC(c2cccc[n+]2[O-])CC1
InChIInChI=1S/C20H25N3O2/c1-15-6-5-7-16(2)20(15)21-19(24)14-22-12-9-17(10-13-22)18-8-3-4-11-23(18)25/h3-8,11,17H,9-10,12-14H2,1-2H3,(H,21,24)
InChIKeyMARFLGJIKBEUMP-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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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide (CID 10042826) is N-(2,6-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide is Cc1cccc(C)c1NC(=O)CN1CCC(c2cccc[n+]2[O-])CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide?
The InChIKey is MARFLGJIKBEUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-15-6-5-7-16(2)20(15)21-19(24)14-22-12-9-17(10-13-22)18-8-3-4-11-23(18)25/h3-8,11,17H,9-10,12-14H2,1-2H3,(H,21,24).
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide?
N-(2,6-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-(2,6-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 10042826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).