N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]-1-oxidopyridin-1-ium-3-carboxamide

C20H25N3O2 — CID 51983604

IUPACN-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESC[C@H]1CCCCN1Cc1ccccc1CNC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C20H25N3O2/c1-16-7-4-5-11-22(16)14-18-9-3-2-8-17(18)13-21-20(24)19-10-6-12-23(25)15-19/h2-3,6,8-10,12,15-16H,4-5,7,11,13-14H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyUKRCHYMISGGFQW-INIZCTEOSA-N
MW339.44 g/mol
LogP2.62
Rot. Bonds5

About N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]-1-oxidopyridin-1-ium-3-carboxamide

N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 51983604) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID51983604
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC NameN-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESC[C@H]1CCCCN1Cc1ccccc1CNC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C20H25N3O2/c1-16-7-4-5-11-22(16)14-18-9-3-2-8-17(18)13-21-20(24)19-10-6-12-23(25)15-19/h2-3,6,8-10,12,15-16H,4-5,7,11,13-14H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyUKRCHYMISGGFQW-INIZCTEOSA-N
XLogP2.62
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.62
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

4-acetyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 46478370
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4-chloro-3-(methanesulfonamido)-N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide
CID 52514656
3-(dimethylsulfamoyl)-4,5-dimethyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 46478069
N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 55713960
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide
CID 94113676
(2R)-2-amino-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide;dihydrochloride
CID 119845332
N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 112827458
2-(4-aminophenyl)-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide;dihydrochloride
CID 119845308
5-ethyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide
CID 78875791
(4S)-N-[[2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 97092356
N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-oxoimidazolidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]-1-oxidopyridin-1-ium-3-carboxamide (CID 51983604) is N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]-1-oxidopyridin-1-ium-3-carboxamide is C[C@H]1CCCCN1Cc1ccccc1CNC(=O)c1ccc[n+]([O-])c1.
What is the InChIKey of N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is UKRCHYMISGGFQW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-16-7-4-5-11-22(16)14-18-9-3-2-8-17(18)13-21-20(24)19-10-6-12-23(25)15-19/h2-3,6,8-10,12,15-16H,4-5,7,11,13-14H2,1H3,(H,21,24)/t16-/m0/s1.
What are the key properties of N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]-1-oxidopyridin-1-ium-3-carboxamide?
N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 51983604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).