N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide

C18H20N2O4 — CID 75363552

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCC(C)C(NC(=O)c1cccc[n+]1[O-])c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H20N2O4/c1-12(2)17(19-18(21)14-5-3-4-8-20(14)22)13-6-7-15-16(11-13)24-10-9-23-15/h3-8,11-12,17H,9-10H2,1-2H3,(H,19,21)
InChIKeyWQAZLPBQZVHPFP-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.22
Rot. Bonds4

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 75363552) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID75363552
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCC(C)C(NC(=O)c1cccc[n+]1[O-])c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H20N2O4/c1-12(2)17(19-18(21)14-5-3-4-8-20(14)22)13-6-7-15-16(11-13)24-10-9-23-15/h3-8,11-12,17H,9-10H2,1-2H3,(H,19,21)
InChIKeyWQAZLPBQZVHPFP-UHFFFAOYSA-N
XLogP2.22
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.22
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-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]naphthalene-2-carboxamide
CID 7669638
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60551019
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide
CID 9193516
3-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 119691905
3,4,5,6-tetrachloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyridine-2-carboxamide
CID 16563490
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-phenoxybenzamide
CID 7669654
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide
CID 9258458
3,5-diacetamido-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 39966484
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide
CID 40642259
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea
CID 41439579
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-5-methylpyrazine-2-carboxamide
CID 27676248

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 75363552) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide is CC(C)C(NC(=O)c1cccc[n+]1[O-])c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is WQAZLPBQZVHPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12(2)17(19-18(21)14-5-3-4-8-20(14)22)13-6-7-15-16(11-13)24-10-9-23-15/h3-8,11-12,17H,9-10H2,1-2H3,(H,19,21).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 75363552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).