N-[4-(4-ethoxyphenoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide

C20H18N2O4 — CID 42004785

IUPACN-[4-(4-ethoxyphenoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCCOc1ccc(Oc2ccc(NC(=O)c3cc[n+]([O-])cc3)cc2)cc1
InChIInChI=1S/C20H18N2O4/c1-2-25-17-7-9-19(10-8-17)26-18-5-3-16(4-6-18)21-20(23)15-11-13-22(24)14-12-15/h3-14H,2H2,1H3,(H,21,23)
InChIKeyHCAJXSLPKNMHFS-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.76
Rot. Bonds6

About N-[4-(4-ethoxyphenoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[4-(4-ethoxyphenoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 42004785) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is N-[4-(4-ethoxyphenoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethoxyphenoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID42004785
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC NameN-[4-(4-ethoxyphenoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCCOc1ccc(Oc2ccc(NC(=O)c3cc[n+]([O-])cc3)cc2)cc1
InChIInChI=1S/C20H18N2O4/c1-2-25-17-7-9-19(10-8-17)26-18-5-3-16(4-6-18)21-20(23)15-11-13-22(24)14-12-15/h3-14H,2H2,1H3,(H,21,23)
InChIKeyHCAJXSLPKNMHFS-UHFFFAOYSA-N
XLogP3.76
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.76
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

4-ethoxy-N-(4-hydroxyphenyl)benzamide
CID 13388921
N-[4-[(4-bromobenzoyl)amino]phenyl]-4-ethoxybenzamide
CID 23876301
3-bromo-N-[4-(4-ethoxyphenoxy)phenyl]benzamide
CID 7925302
N-(4-ethoxyphenyl)-4-[(2-hydroxyacetyl)amino]benzamide
CID 8006880
4-ethoxy-N-(4-propan-2-ylphenyl)benzamide
CID 673574
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-3,5-dimethylbenzamide
CID 7929215
N-(4-ethoxyphenyl)-4-(2-phenoxyethoxy)benzamide
CID 4952680
N-[4-(difluoromethoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 2390885
3-[4-[(4-ethoxyphenyl)carbamoyl]phenoxy]-2,2-dimethylpropanoic acid
CID 20994472
propyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate
CID 78780070
4-ethoxy-N-pyridin-4-ylbenzamide
CID 803153
1-N-(4-ethoxyphenyl)-4-N,4-N-diethylbenzene-1,4-dicarboxamide
CID 109048413

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethoxyphenoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[4-(4-ethoxyphenoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 42004785) is N-[4-(4-ethoxyphenoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[4-(4-ethoxyphenoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[4-(4-ethoxyphenoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide is CCOc1ccc(Oc2ccc(NC(=O)c3cc[n+]([O-])cc3)cc2)cc1.
What is the InChIKey of N-[4-(4-ethoxyphenoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is HCAJXSLPKNMHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-2-25-17-7-9-19(10-8-17)26-18-5-3-16(4-6-18)21-20(23)15-11-13-22(24)14-12-15/h3-14H,2H2,1H3,(H,21,23).
What are the key properties of N-[4-(4-ethoxyphenoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[4-(4-ethoxyphenoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 350.37 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethoxyphenoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 42004785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).