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

C17H19N2O3+ — CID 8717715

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
SMILESCc1cccc[n+]1[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H18N2O3/c1-12-5-3-4-8-19(12)13(2)17(20)18-14-6-7-15-16(11-14)22-10-9-21-15/h3-8,11,13H,9-10H2,1-2H3/p+1/t13-/m0/s1
InChIKeyWYRSXGZUJCDPRS-ZDUSSCGKSA-O
MW299.35 g/mol
LogP2.25
Rot. Bonds3

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

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide (PubChem CID 8717715) has the molecular formula C17H19N2O3+ and a molecular weight of 299.35 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
PubChem CID8717715
Molecular FormulaC17H19N2O3+
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
SMILESCc1cccc[n+]1[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H18N2O3/c1-12-5-3-4-8-19(12)13(2)17(20)18-14-6-7-15-16(11-14)22-10-9-21-15/h3-8,11,13H,9-10H2,1-2H3/p+1/t13-/m0/s1
InChIKeyWYRSXGZUJCDPRS-ZDUSSCGKSA-O
XLogP2.25
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.25
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

(2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717718
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide
CID 8828083
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide
CID 8861875
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide
CID 8828960
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diphenylacetamide
CID 872269
2-[1-(2-chlorophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 18085953
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-phenylacetamide
CID 1076352
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3119946
(2S)-2-(2,6-dichlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 7466947
2-chloro-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9138191
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(dimethylamino)ethylamino]propanamide
CID 8891402

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide (CID 8717715) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide is Cc1cccc[n+]1[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide?
The InChIKey is WYRSXGZUJCDPRS-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H18N2O3/c1-12-5-3-4-8-19(12)13(2)17(20)18-14-6-7-15-16(11-14)22-10-9-21-15/h3-8,11,13H,9-10H2,1-2H3/p+1/t13-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide has a molecular weight of 299.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8717715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).