(2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide

C16H17N2O3+ — CID 8717718

IUPAC(2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
SMILESCc1cccc[n+]1[C@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O3/c1-11-5-3-4-8-18(11)12(2)16(19)17-13-6-7-14-15(9-13)21-10-20-14/h3-9,12H,10H2,1-2H3/p+1/t12-/m1/s1
InChIKeyRWCIVVZESQDPIB-GFCCVEGCSA-O
MW285.32 g/mol
LogP2.21
Rot. Bonds3

About (2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide

(2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide (PubChem CID 8717718) has the molecular formula C16H17N2O3+ and a molecular weight of 285.32 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
PubChem CID8717718
Molecular FormulaC16H17N2O3+
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name(2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
SMILESCc1cccc[n+]1[C@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O3/c1-11-5-3-4-8-18(11)12(2)16(19)17-13-6-7-14-15(9-13)21-10-20-14/h3-9,12H,10H2,1-2H3/p+1/t12-/m1/s1
InChIKeyRWCIVVZESQDPIB-GFCCVEGCSA-O
XLogP2.21
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(2S)-N-(3-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717756
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802892
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-propylpyridin-1-ium-1-yl)propanamide
CID 8877474
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide
CID 8861875
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide
CID 8828960
(2R)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 8516621
N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide
CID 970946

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide (CID 8717718) is (2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide is Cc1cccc[n+]1[C@H](C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide?
The InChIKey is RWCIVVZESQDPIB-GFCCVEGCSA-O. The full InChI is InChI=1S/C16H16N2O3/c1-11-5-3-4-8-18(11)12(2)16(19)17-13-6-7-14-15(9-13)21-10-20-14/h3-9,12H,10H2,1-2H3/p+1/t12-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide?
(2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide has a molecular weight of 285.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8717718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).