N-[1-(2-methylpropanoyl)piperidin-4-yl]-1-oxidopyridin-1-ium-3-carboxamide

C15H21N3O3 — CID 30855451

IUPACN-[1-(2-methylpropanoyl)piperidin-4-yl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCC(C)C(=O)N1CCC(NC(=O)c2ccc[n+]([O-])c2)CC1
InChIInChI=1S/C15H21N3O3/c1-11(2)15(20)17-8-5-13(6-9-17)16-14(19)12-4-3-7-18(21)10-12/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H,16,19)
InChIKeyHRLUTOXGQMOSOT-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.70
Rot. Bonds3

About N-[1-(2-methylpropanoyl)piperidin-4-yl]-1-oxidopyridin-1-ium-3-carboxamide

N-[1-(2-methylpropanoyl)piperidin-4-yl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 30855451) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[1-(2-methylpropanoyl)piperidin-4-yl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methylpropanoyl)piperidin-4-yl]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID30855451
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-[1-(2-methylpropanoyl)piperidin-4-yl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCC(C)C(=O)N1CCC(NC(=O)c2ccc[n+]([O-])c2)CC1
InChIInChI=1S/C15H21N3O3/c1-11(2)15(20)17-8-5-13(6-9-17)16-14(19)12-4-3-7-18(21)10-12/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H,16,19)
InChIKeyHRLUTOXGQMOSOT-UHFFFAOYSA-N
XLogP0.70
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.70
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-chloro-N-[1-(2-methylpropanoyl)piperidin-4-yl]benzamide
CID 32542302
4-bromo-N-[1-(2-methylpropanoyl)piperidin-4-yl]benzamide
CID 32542222
4-(diethylsulfamoyl)-N-[1-(2-methylpropanoyl)piperidin-4-yl]benzamide
CID 32542801
2-hydroxy-N-[1-(2-methylpropanoyl)piperidin-4-yl]benzamide
CID 108551446
2-amino-N-[1-(2-methylpropanoyl)piperidin-4-yl]benzamide
CID 61213391
4-[(4-methoxyphenyl)sulfamoyl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]benzamide
CID 30855543
N-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]benzamide
CID 11674340
ethane;N-(1-methylpiperidin-4-yl)benzamide
CID 142009687
N-cyclopropyl-4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-nitrobenzamide
CID 34000828
ethyl [4-[[1-(2-methylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548646
N-[1-[2-(methylamino)acetyl]piperidin-4-yl]benzamide
CID 119698218
2-benzyl-N-[1-(2-methylpropanoyl)piperidin-4-yl]benzamide
CID 32542896

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylpropanoyl)piperidin-4-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[1-(2-methylpropanoyl)piperidin-4-yl]-1-oxidopyridin-1-ium-3-carboxamide (CID 30855451) is N-[1-(2-methylpropanoyl)piperidin-4-yl]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[1-(2-methylpropanoyl)piperidin-4-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[1-(2-methylpropanoyl)piperidin-4-yl]-1-oxidopyridin-1-ium-3-carboxamide is CC(C)C(=O)N1CCC(NC(=O)c2ccc[n+]([O-])c2)CC1.
What is the InChIKey of N-[1-(2-methylpropanoyl)piperidin-4-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is HRLUTOXGQMOSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11(2)15(20)17-8-5-13(6-9-17)16-14(19)12-4-3-7-18(21)10-12/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H,16,19).
What are the key properties of N-[1-(2-methylpropanoyl)piperidin-4-yl]-1-oxidopyridin-1-ium-3-carboxamide?
N-[1-(2-methylpropanoyl)piperidin-4-yl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 291.35 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylpropanoyl)piperidin-4-yl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 30855451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).