(2S)-N-(3-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide

C16H19N2O+ — CID 8717756

IUPAC(2S)-N-(3-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
SMILESCc1cccc(NC(=O)[C@H](C)[n+]2ccccc2C)c1
InChIInChI=1S/C16H18N2O/c1-12-7-6-9-15(11-12)17-16(19)14(3)18-10-5-4-8-13(18)2/h4-11,14H,1-3H3/p+1/t14-/m0/s1
InChIKeyOUSCHKIOWNZWOV-AWEZNQCLSA-O
MW255.34 g/mol
LogP2.79
Rot. Bonds3

About (2S)-N-(3-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide

(2S)-N-(3-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide (PubChem CID 8717756) has the molecular formula C16H19N2O+ and a molecular weight of 255.34 g/mol. Its IUPAC name is (2S)-N-(3-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
PubChem CID8717756
Molecular FormulaC16H19N2O+
Molecular Weight255.34 g/mol
Exact Mass255.15
IUPAC Name(2S)-N-(3-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
SMILESCc1cccc(NC(=O)[C@H](C)[n+]2ccccc2C)c1
InChIInChI=1S/C16H18N2O/c1-12-7-6-9-15(11-12)17-16(19)14(3)18-10-5-4-8-13(18)2/h4-11,14H,1-3H3/p+1/t14-/m0/s1
InChIKeyOUSCHKIOWNZWOV-AWEZNQCLSA-O
XLogP2.79
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-N-(3-methylphenyl)-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

(2R)-2-(2-methylpyridin-1-ium-1-yl)-N-phenylpropanamide
CID 8717742
ethane;2-methyl-N-(3-methylphenyl)propanamide
CID 163229096
(2R)-N-(9-ethylcarbazol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717773
(2S)-2-(methylamino)-N-(3-methylphenyl)propanamide
CID 59393630
(2R)-N-(2-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717738
(2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795549
(2S)-N-(3-methylphenyl)-2-(propylamino)propanamide
CID 76957050
N-(3-methylphenyl)-2-(propylamino)propanamide
CID 71772237
(2R)-N-(3-methylphenyl)-2-(propylamino)propanamide
CID 76957051
2-(carbamoylamino)-N-(3-methylphenyl)propanamide
CID 24643360
2-(3-methylphenoxy)-N-(3-methylphenyl)propanamide
CID 4931056
(2S)-2-(carbamoylamino)-N-(3-methylphenyl)propanamide
CID 32704805

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(3-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide (CID 8717756) is (2S)-N-(3-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(3-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(3-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide is Cc1cccc(NC(=O)[C@H](C)[n+]2ccccc2C)c1.
What is the InChIKey of (2S)-N-(3-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide?
The InChIKey is OUSCHKIOWNZWOV-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H18N2O/c1-12-7-6-9-15(11-12)17-16(19)14(3)18-10-5-4-8-13(18)2/h4-11,14H,1-3H3/p+1/t14-/m0/s1.
What are the key properties of (2S)-N-(3-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide?
(2S)-N-(3-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide has a molecular weight of 255.34 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8717756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).