[2-(4-chloroanilino)-2-oxoethyl]-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium

C21H25ClN3O2+ — CID 8815524

IUPAC[2-(4-chloroanilino)-2-oxoethyl]-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium
SMILESC[C@@H](C(=O)N1CCc2ccccc2C1)[NH+](C)CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3O2/c1-15(21(27)25-12-11-16-5-3-4-6-17(16)13-25)24(2)14-20(26)23-19-9-7-18(22)8-10-19/h3-10,15H,11-14H2,1-2H3,(H,23,26)/p+1/t15-/m0/s1
InChIKeyWUTWJCXRGOSTIK-HNNXBMFYSA-O
MW386.90 g/mol
LogP1.77
Rot. Bonds5

About [2-(4-chloroanilino)-2-oxoethyl]-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium

[2-(4-chloroanilino)-2-oxoethyl]-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium (PubChem CID 8815524) has the molecular formula C21H25ClN3O2+ and a molecular weight of 386.90 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl]-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl]-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium
PubChem CID8815524
Molecular FormulaC21H25ClN3O2+
Molecular Weight386.90 g/mol
Exact Mass386.16
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl]-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium
SMILESC[C@@H](C(=O)N1CCc2ccccc2C1)[NH+](C)CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3O2/c1-15(21(27)25-12-11-16-5-3-4-6-17(16)13-25)24(2)14-20(26)23-19-9-7-18(22)8-10-19/h3-10,15H,11-14H2,1-2H3,(H,23,26)/p+1/t15-/m0/s1
InChIKeyWUTWJCXRGOSTIK-HNNXBMFYSA-O
XLogP1.77
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-(4-chloroanilino)-2-oxoethyl]-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium with MolForge

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Related Compounds

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8912891
[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium
CID 8909380
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
N-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2345538
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 8682748
N-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 68752010
[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222635
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium
CID 8635570
2-(2-chlorophenoxy)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16943182
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-propan-2-ylphenyl)pyridine-2-carboxamide
CID 109098513
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711690

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl]-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl]-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium (CID 8815524) is [2-(4-chloroanilino)-2-oxoethyl]-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl]-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl]-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium is C[C@@H](C(=O)N1CCc2ccccc2C1)[NH+](C)CC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl]-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is WUTWJCXRGOSTIK-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H24ClN3O2/c1-15(21(27)25-12-11-16-5-3-4-6-17(16)13-25)24(2)14-20(26)23-19-9-7-18(22)8-10-19/h3-10,15H,11-14H2,1-2H3,(H,23,26)/p+1/t15-/m0/s1.
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl]-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium?
[2-(4-chloroanilino)-2-oxoethyl]-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 386.90 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl]-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 8815524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).