(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-propylpyridin-1-ium-1-yl)propanamide

C18H21N2O3+ — CID 8877474

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-propylpyridin-1-ium-1-yl)propanamide
SMILESCCCc1cc[n+]([C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H20N2O3/c1-3-4-14-7-9-20(10-8-14)13(2)18(21)19-15-5-6-16-17(11-15)23-12-22-16/h5-11,13H,3-4,12H2,1-2H3/p+1/t13-/m0/s1
InChIKeyZBNSHMJKLFNUHX-ZDUSSCGKSA-O
MW313.38 g/mol
LogP2.86
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-propylpyridin-1-ium-1-yl)propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-propylpyridin-1-ium-1-yl)propanamide (PubChem CID 8877474) has the molecular formula C18H21N2O3+ and a molecular weight of 313.38 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-propylpyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-propylpyridin-1-ium-1-yl)propanamide
PubChem CID8877474
Molecular FormulaC18H21N2O3+
Molecular Weight313.38 g/mol
Exact Mass313.15
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-propylpyridin-1-ium-1-yl)propanamide
SMILESCCCc1cc[n+]([C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H20N2O3/c1-3-4-14-7-9-20(10-8-14)13(2)18(21)19-15-5-6-16-17(11-15)23-12-22-16/h5-11,13H,3-4,12H2,1-2H3/p+1/t13-/m0/s1
InChIKeyZBNSHMJKLFNUHX-ZDUSSCGKSA-O
XLogP2.86
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.86
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-(4-ethylanilino)propanamide
CID 7509615
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
(2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717718
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
CID 79025249
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
[1-(1,3-benzodioxol-5-ylamino)-1-oxohexan-2-yl]-methylazanium
CID 4582758
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide
CID 8828960
2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide
CID 47136019
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide
CID 8877961
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654596

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-propylpyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-propylpyridin-1-ium-1-yl)propanamide (CID 8877474) is (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-propylpyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-propylpyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-propylpyridin-1-ium-1-yl)propanamide is CCCc1cc[n+]([C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-propylpyridin-1-ium-1-yl)propanamide?
The InChIKey is ZBNSHMJKLFNUHX-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H20N2O3/c1-3-4-14-7-9-20(10-8-14)13(2)18(21)19-15-5-6-16-17(11-15)23-12-22-16/h5-11,13H,3-4,12H2,1-2H3/p+1/t13-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-propylpyridin-1-ium-1-yl)propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-propylpyridin-1-ium-1-yl)propanamide has a molecular weight of 313.38 g/mol, XLogP of 2.86, 5 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-yl)-2-(4-propylpyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8877474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).