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

C17H19N2O3+ — CID 8717727

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
SMILESCc1cccc[n+]1[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N2O3/c1-12-5-3-4-8-19(12)13(2)17(20)18-10-14-6-7-15-16(9-14)22-11-21-15/h3-9,13H,10-11H2,1-2H3/p+1/t13-/m0/s1
InChIKeyLWIVJEKFXGIICZ-ZDUSSCGKSA-O
MW299.35 g/mol
LogP1.89
Rot. Bonds4

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

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide (PubChem CID 8717727) has the molecular formula C17H19N2O3+ and a molecular weight of 299.35 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
PubChem CID8717727
Molecular FormulaC17H19N2O3+
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
SMILESCc1cccc[n+]1[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N2O3/c1-12-5-3-4-8-19(12)13(2)17(20)18-10-14-6-7-15-16(9-14)22-11-21-15/h3-9,13H,10-11H2,1-2H3/p+1/t13-/m0/s1
InChIKeyLWIVJEKFXGIICZ-ZDUSSCGKSA-O
XLogP1.89
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.89
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-ylmethyl)-2-(3-phenylpyridin-1-ium-1-yl)propanamide
CID 8876386
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)propanamide
CID 8855474
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide
CID 8877961
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18161939
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984671
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide
CID 8640135
2-(azetidin-3-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 116677298

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide (CID 8717727) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide is Cc1cccc[n+]1[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide?
The InChIKey is LWIVJEKFXGIICZ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H18N2O3/c1-12-5-3-4-8-19(12)13(2)17(20)18-10-14-6-7-15-16(9-14)22-11-21-15/h3-9,13H,10-11H2,1-2H3/p+1/t13-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide has a molecular weight of 299.35 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8717727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).