(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide

C19H23N2O3+ — CID 8861875

IUPAC(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide
SMILESCCc1ccc(C)[n+]([C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H22N2O3/c1-4-15-6-5-13(2)21(12-15)14(3)19(22)20-16-7-8-17-18(11-16)24-10-9-23-17/h5-8,11-12,14H,4,9-10H2,1-3H3/p+1/t14-/m1/s1
InChIKeyXGANOJWYIOIRHR-CQSZACIVSA-O
MW327.40 g/mol
LogP2.82
Rot. Bonds4

About (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide (PubChem CID 8861875) has the molecular formula C19H23N2O3+ and a molecular weight of 327.40 g/mol. Its IUPAC name is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide
PubChem CID8861875
Molecular FormulaC19H23N2O3+
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide
SMILESCCc1ccc(C)[n+]([C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H22N2O3/c1-4-15-6-5-13(2)21(12-15)14(3)19(22)20-16-7-8-17-18(11-16)24-10-9-23-17/h5-8,11-12,14H,4,9-10H2,1-3H3/p+1/t14-/m1/s1
InChIKeyXGANOJWYIOIRHR-CQSZACIVSA-O
XLogP2.82
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717715
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide
CID 8828083
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
(2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717718
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide
CID 8828960
(2S)-N-(2,5-dichlorophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide
CID 8861932
2-[(4-chlorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 46561693
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride
CID 119261511
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-2-ylamino)acetamide
CID 61463651
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium
CID 7311213

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide (CID 8861875) is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide is CCc1ccc(C)[n+]([C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide?
The InChIKey is XGANOJWYIOIRHR-CQSZACIVSA-O. The full InChI is InChI=1S/C19H22N2O3/c1-4-15-6-5-13(2)21(12-15)14(3)19(22)20-16-7-8-17-18(11-16)24-10-9-23-17/h5-8,11-12,14H,4,9-10H2,1-3H3/p+1/t14-/m1/s1.
What are the key properties of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide?
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide has a molecular weight of 327.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8861875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).