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

C17H19Cl2N2O+ — CID 8877484

IUPAC(2S)-N-(2,5-dichlorophenyl)-2-(4-propylpyridin-1-ium-1-yl)propanamide
SMILESCCCc1cc[n+]([C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C17H18Cl2N2O/c1-3-4-13-7-9-21(10-8-13)12(2)17(22)20-16-11-14(18)5-6-15(16)19/h5-12H,3-4H2,1-2H3/p+1/t12-/m0/s1
InChIKeyOVXZHMMYILXCRO-LBPRGKRZSA-O
MW338.26 g/mol
LogP4.43
Rot. Bonds5

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

(2S)-N-(2,5-dichlorophenyl)-2-(4-propylpyridin-1-ium-1-yl)propanamide (PubChem CID 8877484) has the molecular formula C17H19Cl2N2O+ and a molecular weight of 338.26 g/mol. Its IUPAC name is (2S)-N-(2,5-dichlorophenyl)-2-(4-propylpyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2,5-dichlorophenyl)-2-(4-propylpyridin-1-ium-1-yl)propanamide
PubChem CID8877484
Molecular FormulaC17H19Cl2N2O+
Molecular Weight338.26 g/mol
Exact Mass337.09
IUPAC Name(2S)-N-(2,5-dichlorophenyl)-2-(4-propylpyridin-1-ium-1-yl)propanamide
SMILESCCCc1cc[n+]([C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C17H18Cl2N2O/c1-3-4-13-7-9-21(10-8-13)12(2)17(22)20-16-11-14(18)5-6-15(16)19/h5-12H,3-4H2,1-2H3/p+1/t12-/m0/s1
InChIKeyOVXZHMMYILXCRO-LBPRGKRZSA-O
XLogP4.43
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(2,5-dichlorophenyl)propanamide
CID 8858648
(2S)-N-(2,5-dichlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide
CID 8828976
(2S)-N-(2,5-dichlorophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide
CID 8861932
(2S)-2-bromo-N-(2,5-dichlorophenyl)propanamide
CID 94831435
N-(2,5-dichlorophenyl)-2-(2-hydroxyethylamino)propanamide
CID 82358493
N-(2,5-dichlorophenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]propanamide
CID 75439020
(2S)-N-(2,5-dichlorophenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]propanamide
CID 97332404
1-(2,5-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916204
(2R)-N-(2,5-dichlorophenyl)-2-(4-propylpiperazine-1,4-diium-1-yl)propanamide
CID 7986990
(2R)-2-(4-benzylpyridin-1-ium-1-yl)-N-(2-chloro-4-fluorophenyl)propanamide
CID 8859904
N-(2,5-dichlorophenyl)-2-(2-methylpropylsulfanyl)propanamide
CID 55315484
N-(2,5-dichlorophenyl)-2,2-dimethylbutanamide
CID 4629651

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-dichlorophenyl)-2-(4-propylpyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(2,5-dichlorophenyl)-2-(4-propylpyridin-1-ium-1-yl)propanamide (CID 8877484) is (2S)-N-(2,5-dichlorophenyl)-2-(4-propylpyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(2,5-dichlorophenyl)-2-(4-propylpyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(2,5-dichlorophenyl)-2-(4-propylpyridin-1-ium-1-yl)propanamide is CCCc1cc[n+]([C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of (2S)-N-(2,5-dichlorophenyl)-2-(4-propylpyridin-1-ium-1-yl)propanamide?
The InChIKey is OVXZHMMYILXCRO-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H18Cl2N2O/c1-3-4-13-7-9-21(10-8-13)12(2)17(22)20-16-11-14(18)5-6-15(16)19/h5-12H,3-4H2,1-2H3/p+1/t12-/m0/s1.
What are the key properties of (2S)-N-(2,5-dichlorophenyl)-2-(4-propylpyridin-1-ium-1-yl)propanamide?
(2S)-N-(2,5-dichlorophenyl)-2-(4-propylpyridin-1-ium-1-yl)propanamide has a molecular weight of 338.26 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-dichlorophenyl)-2-(4-propylpyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8877484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).