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

C20H23N2O2+ — CID 9248442

IUPAC(2S)-N-(2-acetylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESCC(=O)c1ccccc1NC(=O)[C@H](C)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C20H22N2O2/c1-14(22-12-11-16-7-3-4-8-17(16)13-22)20(24)21-19-10-6-5-9-18(19)15(2)23/h3-10,14H,11-13H2,1-2H3,(H,21,24)/p+1/t14-/m0/s1
InChIKeyPOLXCHFOADUPSM-AWEZNQCLSA-O
MW323.42 g/mol
LogP1.86
Rot. Bonds4

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

(2S)-N-(2-acetylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide (PubChem CID 9248442) has the molecular formula C20H23N2O2+ and a molecular weight of 323.42 g/mol. Its IUPAC name is (2S)-N-(2-acetylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-acetylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
PubChem CID9248442
Molecular FormulaC20H23N2O2+
Molecular Weight323.42 g/mol
Exact Mass323.18
IUPAC Name(2S)-N-(2-acetylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESCC(=O)c1ccccc1NC(=O)[C@H](C)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C20H22N2O2/c1-14(22-12-11-16-7-3-4-8-17(16)13-22)20(24)21-19-10-6-5-9-18(19)15(2)23/h3-10,14H,11-13H2,1-2H3,(H,21,24)/p+1/t14-/m0/s1
InChIKeyPOLXCHFOADUPSM-AWEZNQCLSA-O
XLogP1.86
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248274
(2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248280
1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443708
(2R)-N-(2-acetylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9276895
(2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide
CID 8513728
(2R)-N-(4-ethoxyphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248304
(2R)-N-[(4-methylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248438
(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
(2S)-N-(2-acetylphenyl)-2-(4-methylpiperazin-1-yl)propanamide
CID 9250084
1-(2-acetylphenyl)-3-propan-2-ylurea
CID 28738066
(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248382

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-acetylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The IUPAC name of (2S)-N-(2-acetylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide (CID 9248442) is (2S)-N-(2-acetylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide.
What is the SMILES notation for (2S)-N-(2-acetylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The canonical SMILES for (2S)-N-(2-acetylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide is CC(=O)c1ccccc1NC(=O)[C@H](C)[NH+]1CCc2ccccc2C1.
What is the InChIKey of (2S)-N-(2-acetylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The InChIKey is POLXCHFOADUPSM-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H22N2O2/c1-14(22-12-11-16-7-3-4-8-17(16)13-22)20(24)21-19-10-6-5-9-18(19)15(2)23/h3-10,14H,11-13H2,1-2H3,(H,21,24)/p+1/t14-/m0/s1.
What are the key properties of (2S)-N-(2-acetylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
(2S)-N-(2-acetylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide has a molecular weight of 323.42 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-acetylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide is sourced from PubChem (CID 9248442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).