N-[(2-ethoxy-3-pyridinyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide

C14H15N3O3 — CID 38537886

IUPACN-[(2-ethoxy-3-pyridinyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCCOc1ncccc1CNC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C14H15N3O3/c1-2-20-14-12(4-3-7-15-14)10-16-13(18)11-5-8-17(19)9-6-11/h3-9H,2,10H2,1H3,(H,16,18)
InChIKeyPDVCIZPOZMWKTN-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.04
Rot. Bonds5

About N-[(2-ethoxy-3-pyridinyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[(2-ethoxy-3-pyridinyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 38537886) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is N-[(2-ethoxy-3-pyridinyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[(2-ethoxy-3-pyridinyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID38537886
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC NameN-[(2-ethoxy-3-pyridinyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCCOc1ncccc1CNC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C14H15N3O3/c1-2-20-14-12(4-3-7-15-14)10-16-13(18)11-5-8-17(19)9-6-11/h3-9H,2,10H2,1H3,(H,16,18)
InChIKeyPDVCIZPOZMWKTN-UHFFFAOYSA-N
XLogP1.04
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3,4,5-triethoxy-N-[(2-ethoxy-3-pyridinyl)methyl]benzamide
CID 30832504
4-(acetamidomethyl)-N-[(2-ethoxy-3-pyridinyl)methyl]benzamide
CID 37487511
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 42519109
methyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate
CID 38537742
N-[(2-ethoxy-3-pyridinyl)methyl]-2-ethylpyrazole-3-carboxamide
CID 53184912
3,6-dichloro-N-[(2-ethoxy-3-pyridinyl)methyl]pyridine-2-carboxamide
CID 38539806
2-chloro-N-[(2-ethoxy-3-pyridinyl)methyl]-4-fluorobenzamide
CID 38537865
N-[(2-ethoxy-3-pyridinyl)methyl]-3-methylbut-2-enamide
CID 37488136
N-[(2-ethoxy-3-pyridinyl)methyl]-1-ethylbenzotriazole-5-carboxamide
CID 30832500
1-[(2-ethoxy-3-pyridinyl)methyl]-3-pentan-3-ylurea
CID 47160556
cis-(1R,2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 38537729
3,5-dibromo-N-[(2-methoxy-3-pyridinyl)methyl]benzamide
CID 103907640

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxy-3-pyridinyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[(2-ethoxy-3-pyridinyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 38537886) is N-[(2-ethoxy-3-pyridinyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[(2-ethoxy-3-pyridinyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[(2-ethoxy-3-pyridinyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide is CCOc1ncccc1CNC(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of N-[(2-ethoxy-3-pyridinyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is PDVCIZPOZMWKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-2-20-14-12(4-3-7-15-14)10-16-13(18)11-5-8-17(19)9-6-11/h3-9H,2,10H2,1H3,(H,16,18).
What are the key properties of N-[(2-ethoxy-3-pyridinyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[(2-ethoxy-3-pyridinyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 273.29 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxy-3-pyridinyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 38537886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).