(2S)-N-(4-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide

C19H23N2O+ — CID 2399044

IUPAC(2S)-N-(4-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H22N2O/c1-14-7-9-18(10-8-14)20-19(22)15(2)21-12-11-16-5-3-4-6-17(16)13-21/h3-10,15H,11-13H2,1-2H3,(H,20,22)/p+1/t15-/m0/s1
InChIKeyDFSIBYDUUHDGLK-HNNXBMFYSA-O
MW295.41 g/mol
LogP1.96
Rot. Bonds3

About (2S)-N-(4-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide

(2S)-N-(4-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide (PubChem CID 2399044) has the molecular formula C19H23N2O+ and a molecular weight of 295.41 g/mol. Its IUPAC name is (2S)-N-(4-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
PubChem CID2399044
Molecular FormulaC19H23N2O+
Molecular Weight295.41 g/mol
Exact Mass295.18
IUPAC Name(2S)-N-(4-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H22N2O/c1-14-7-9-18(10-8-14)20-19(22)15(2)21-12-11-16-5-3-4-6-17(16)13-21/h3-10,15H,11-13H2,1-2H3,(H,20,22)/p+1/t15-/m0/s1
InChIKeyDFSIBYDUUHDGLK-HNNXBMFYSA-O
XLogP1.96
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-N-(4-ethoxyphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248304
(2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248280
(2R)-N-[(4-methylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248438
(2R)-N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248274
(2S)-N-(2-acetylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248442
(2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide
CID 8513816
(2R)-N-(4-chlorophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8513841
(2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8896865
2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9248432
(2R)-N-phenyl-2-piperidin-1-ium-1-ylpropanamide
CID 7999786
(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248382
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8008677

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The IUPAC name of (2S)-N-(4-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide (CID 2399044) is (2S)-N-(4-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide.
What is the SMILES notation for (2S)-N-(4-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The canonical SMILES for (2S)-N-(4-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide is Cc1ccc(NC(=O)[C@H](C)[NH+]2CCc3ccccc3C2)cc1.
What is the InChIKey of (2S)-N-(4-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The InChIKey is DFSIBYDUUHDGLK-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H22N2O/c1-14-7-9-18(10-8-14)20-19(22)15(2)21-12-11-16-5-3-4-6-17(16)13-21/h3-10,15H,11-13H2,1-2H3,(H,20,22)/p+1/t15-/m0/s1.
What are the key properties of (2S)-N-(4-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
(2S)-N-(4-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide has a molecular weight of 295.41 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide is sourced from PubChem (CID 2399044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).