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

C20H23N3O2 — CID 10404821

IUPAC3-ethenyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide
SMILESC=Cc1cccc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)c1
InChIInChI=1S/C20H23N3O2/c1-2-16-6-5-7-18(14-16)20(24)21-15-22-12-9-17(10-13-22)19-8-3-4-11-23(19)25/h2-8,11,14,17H,1,9-10,12-13,15H2,(H,21,24)
InChIKeyFFGUCIAXMYUXMW-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.53
Rot. Bonds5

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

3-ethenyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide (PubChem CID 10404821) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-ethenyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-ethenyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide
PubChem CID10404821
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name3-ethenyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide
SMILESC=Cc1cccc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)c1
InChIInChI=1S/C20H23N3O2/c1-2-16-6-5-7-18(14-16)20(24)21-15-22-12-9-17(10-13-22)19-8-3-4-11-23(19)25/h2-8,11,14,17H,1,9-10,12-13,15H2,(H,21,24)
InChIKeyFFGUCIAXMYUXMW-UHFFFAOYSA-N
XLogP2.53
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.53
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-ethenyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide?
The IUPAC name of 3-ethenyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide (CID 10404821) is 3-ethenyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-ethenyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-ethenyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide is C=Cc1cccc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)c1.
What is the InChIKey of 3-ethenyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide?
The InChIKey is FFGUCIAXMYUXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-2-16-6-5-7-18(14-16)20(24)21-15-22-12-9-17(10-13-22)19-8-3-4-11-23(19)25/h2-8,11,14,17H,1,9-10,12-13,15H2,(H,21,24).
What are the key properties of 3-ethenyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide?
3-ethenyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide has a molecular weight of 337.42 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 10404821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).