N-[[4-(butanoylamino)phenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide

C17H19N3O3 — CID 60515861

IUPACN-[[4-(butanoylamino)phenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)c2cccc[n+]2[O-])cc1
InChIInChI=1S/C17H19N3O3/c1-2-5-16(21)19-14-9-7-13(8-10-14)12-18-17(22)15-6-3-4-11-20(15)23/h3-4,6-11H,2,5,12H2,1H3,(H,18,22)(H,19,21)
InChIKeySPLCANQILQKJNR-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.99
Rot. Bonds6

About N-[[4-(butanoylamino)phenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[[4-(butanoylamino)phenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 60515861) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[[4-(butanoylamino)phenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(butanoylamino)phenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID60515861
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-[[4-(butanoylamino)phenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)c2cccc[n+]2[O-])cc1
InChIInChI=1S/C17H19N3O3/c1-2-5-16(21)19-14-9-7-13(8-10-14)12-18-17(22)15-6-3-4-11-20(15)23/h3-4,6-11H,2,5,12H2,1H3,(H,18,22)(H,19,21)
InChIKeySPLCANQILQKJNR-UHFFFAOYSA-N
XLogP1.99
TPSA85.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
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 N-[[4-(butanoylamino)phenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[[4-(butanoylamino)phenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 60515861) is N-[[4-(butanoylamino)phenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[[4-(butanoylamino)phenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[[4-(butanoylamino)phenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide is CCCC(=O)Nc1ccc(CNC(=O)c2cccc[n+]2[O-])cc1.
What is the InChIKey of N-[[4-(butanoylamino)phenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is SPLCANQILQKJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-2-5-16(21)19-14-9-7-13(8-10-14)12-18-17(22)15-6-3-4-11-20(15)23/h3-4,6-11H,2,5,12H2,1H3,(H,18,22)(H,19,21).
What are the key properties of N-[[4-(butanoylamino)phenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[[4-(butanoylamino)phenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(butanoylamino)phenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 60515861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).