piperidin-4-yl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate

C18H19N3O4 — CID 75430153

IUPACpiperidin-4-yl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate
SMILESO=C(Nc1ccc(C(=O)OC2CCNCC2)cc1)c1cc[n+]([O-])cc1
InChIInChI=1S/C18H19N3O4/c22-17(13-7-11-21(24)12-8-13)20-15-3-1-14(2-4-15)18(23)25-16-5-9-19-10-6-16/h1-4,7-8,11-12,16,19H,5-6,9-10H2,(H,20,22)
InChIKeyAJGFQJPUTWLBNT-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.48
Rot. Bonds4

About piperidin-4-yl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate

piperidin-4-yl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate (PubChem CID 75430153) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is piperidin-4-yl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepiperidin-4-yl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate
PubChem CID75430153
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Namepiperidin-4-yl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate
SMILESO=C(Nc1ccc(C(=O)OC2CCNCC2)cc1)c1cc[n+]([O-])cc1
InChIInChI=1S/C18H19N3O4/c22-17(13-7-11-21(24)12-8-13)20-15-3-1-14(2-4-15)18(23)25-16-5-9-19-10-6-16/h1-4,7-8,11-12,16,19H,5-6,9-10H2,(H,20,22)
InChIKeyAJGFQJPUTWLBNT-UHFFFAOYSA-N
XLogP1.48
TPSA94.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze piperidin-4-yl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

piperidin-4-yl 4-[(4-fluorobenzoyl)amino]benzoate;hydrochloride
CID 91645336
cyclohexyl 4-[(4-fluorobenzoyl)amino]benzoate
CID 17128629
piperidin-4-yl 4-[(3-methylfuran-2-carbonyl)amino]benzoate
CID 75430151
piperidin-4-yl 4-[(5-methylthiophene-2-carbonyl)amino]benzoate;hydrochloride
CID 75430125
piperidin-4-yl 3-[(4-fluorobenzoyl)amino]benzoate;hydrochloride
CID 102560121
piperidin-4-yl 4-fluorobenzoate
CID 22921983
piperidin-4-yl 4-(4,4,4-trifluorobutanoylamino)benzoate
CID 86813781
cyclohexyl 4-[(4-chlorobenzoyl)amino]benzoate
CID 17128630
cyclohexyl 4-(pyridine-4-carbonylamino)benzoate
CID 719338
propyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate
CID 78780070
piperidin-4-yl 3-[[2-[4-[(4-bromobenzoyl)amino]phenyl]acetyl]amino]benzoate
CID 166329576
piperidin-4-yl pyridine-4-carboxylate
CID 53410138

Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate?
The IUPAC name of piperidin-4-yl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate (CID 75430153) is piperidin-4-yl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate.
What is the SMILES notation for piperidin-4-yl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate?
The canonical SMILES for piperidin-4-yl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate is O=C(Nc1ccc(C(=O)OC2CCNCC2)cc1)c1cc[n+]([O-])cc1.
What is the InChIKey of piperidin-4-yl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate?
The InChIKey is AJGFQJPUTWLBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-17(13-7-11-21(24)12-8-13)20-15-3-1-14(2-4-15)18(23)25-16-5-9-19-10-6-16/h1-4,7-8,11-12,16,19H,5-6,9-10H2,(H,20,22).
What are the key properties of piperidin-4-yl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate?
piperidin-4-yl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate has a molecular weight of 341.37 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-yl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate is sourced from PubChem (CID 75430153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).