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

C19H22ClN3O2 — CID 10338536

IUPAC4-chloro-3-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)ccc1Cl
InChIInChI=1S/C19H22ClN3O2/c1-14-12-16(5-6-17(14)20)19(24)21-13-22-10-7-15(8-11-22)18-4-2-3-9-23(18)25/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,21,24)
InChIKeyGVBWYBNCQFFBKM-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.85
Rot. Bonds4

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

4-chloro-3-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide (PubChem CID 10338536) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 4-chloro-3-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide
PubChem CID10338536
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name4-chloro-3-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)ccc1Cl
InChIInChI=1S/C19H22ClN3O2/c1-14-12-16(5-6-17(14)20)19(24)21-13-22-10-7-15(8-11-22)18-4-2-3-9-23(18)25/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,21,24)
InChIKeyGVBWYBNCQFFBKM-UHFFFAOYSA-N
XLogP2.85
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.85
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 4-chloro-3-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide?
The IUPAC name of 4-chloro-3-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide (CID 10338536) is 4-chloro-3-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-3-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-3-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide is Cc1cc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)ccc1Cl.
What is the InChIKey of 4-chloro-3-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide?
The InChIKey is GVBWYBNCQFFBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-14-12-16(5-6-17(14)20)19(24)21-13-22-10-7-15(8-11-22)18-4-2-3-9-23(18)25/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,21,24).
What are the key properties of 4-chloro-3-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide?
4-chloro-3-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide has a molecular weight of 359.86 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 10338536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).