N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide

C20H26N2O4 — CID 60551019

IUPACN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCCOc1ccc(C(NC(=O)c2cccc[n+]2[O-])C(C)C)cc1OCC
InChIInChI=1S/C20H26N2O4/c1-5-25-17-11-10-15(13-18(17)26-6-2)19(14(3)4)21-20(23)16-9-7-8-12-22(16)24/h7-14,19H,5-6H2,1-4H3,(H,21,23)
InChIKeySXEUQTBIAVCRDZ-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.24
Rot. Bonds8

About N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 60551019) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID60551019
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC NameN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCCOc1ccc(C(NC(=O)c2cccc[n+]2[O-])C(C)C)cc1OCC
InChIInChI=1S/C20H26N2O4/c1-5-25-17-11-10-15(13-18(17)26-6-2)19(14(3)4)21-20(23)16-9-7-8-12-22(16)24/h7-14,19H,5-6H2,1-4H3,(H,21,23)
InChIKeySXEUQTBIAVCRDZ-UHFFFAOYSA-N
XLogP3.24
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.24
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

N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylbenzamide
CID 46649898
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]furan-2-carboxamide
CID 51262699
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 75363552
N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 25444421
3-cyano-N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]benzamide
CID 55447660
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-methylsulfonylbenzamide
CID 55447557
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 51262709
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119696392
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylpent-2-enamide
CID 75896022
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 47014241
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 55447523
2-amino-N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]pentanamide
CID 119274983

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 60551019) is N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide is CCOc1ccc(C(NC(=O)c2cccc[n+]2[O-])C(C)C)cc1OCC.
What is the InChIKey of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is SXEUQTBIAVCRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-5-25-17-11-10-15(13-18(17)26-6-2)19(14(3)4)21-20(23)16-9-7-8-12-22(16)24/h7-14,19H,5-6H2,1-4H3,(H,21,23).
What are the key properties of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 358.44 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 60551019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).