3,5-dimethyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide

C20H25N3O2 — CID 10449865

IUPAC3,5-dimethyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C)cc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)c1
InChIInChI=1S/C20H25N3O2/c1-15-11-16(2)13-18(12-15)20(24)21-14-22-9-6-17(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)
InChIKeyCDRAQANNDDQYBM-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.50
Rot. Bonds4

About 3,5-dimethyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide

3,5-dimethyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide (PubChem CID 10449865) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3,5-dimethyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide
PubChem CID10449865
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3,5-dimethyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C)cc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)c1
InChIInChI=1S/C20H25N3O2/c1-15-11-16(2)13-18(12-15)20(24)21-14-22-9-6-17(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)
InChIKeyCDRAQANNDDQYBM-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
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 3,5-dimethyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide?
The IUPAC name of 3,5-dimethyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide (CID 10449865) is 3,5-dimethyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 3,5-dimethyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 3,5-dimethyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide is Cc1cc(C)cc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)c1.
What is the InChIKey of 3,5-dimethyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide?
The InChIKey is CDRAQANNDDQYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-15-11-16(2)13-18(12-15)20(24)21-14-22-9-6-17(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 3,5-dimethyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide?
3,5-dimethyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide has a molecular weight of 339.44 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 10449865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).