[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium

C18H28N3O2+ — CID 8682748

IUPAC[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
SMILESCCNC(=O)C[NH+](CC)[C@@H](C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H27N3O2/c1-4-19-17(22)13-20(5-2)14(3)18(23)21-11-10-15-8-6-7-9-16(15)12-21/h6-9,14H,4-5,10-13H2,1-3H3,(H,19,22)/p+1/t14-/m0/s1
InChIKeyKMPHYGHUBHNUQE-AWEZNQCLSA-O
MW318.44 g/mol
LogP0.00
Rot. Bonds6

About [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium

[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium (PubChem CID 8682748) has the molecular formula C18H28N3O2+ and a molecular weight of 318.44 g/mol. Its IUPAC name is [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
PubChem CID8682748
Molecular FormulaC18H28N3O2+
Molecular Weight318.44 g/mol
Exact Mass318.22
IUPAC Name[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
SMILESCCNC(=O)C[NH+](CC)[C@@H](C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H27N3O2/c1-4-19-17(22)13-20(5-2)14(3)18(23)21-11-10-15-8-6-7-9-16(15)12-21/h6-9,14H,4-5,10-13H2,1-3H3,(H,19,22)/p+1/t14-/m0/s1
InChIKeyKMPHYGHUBHNUQE-AWEZNQCLSA-O
XLogP0.00
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium 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
[2-(4-chloroanilino)-2-oxoethyl]-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium
CID 8815524
N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2886350
1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
CID 119035210
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-ethylbutanamide
CID 110349007
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-ethylbenzenesulfonamide
CID 110347703
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide
CID 119769498
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
N-[2-[[(2R)-2-(ethylamino)propyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 120651384
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111180855
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]propane-1-sulfonamide
CID 110349040

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The IUPAC name of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium (CID 8682748) is [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium.
What is the SMILES notation for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The canonical SMILES for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium is CCNC(=O)C[NH+](CC)[C@@H](C)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The InChIKey is KMPHYGHUBHNUQE-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H27N3O2/c1-4-19-17(22)13-20(5-2)14(3)18(23)21-11-10-15-8-6-7-9-16(15)12-21/h6-9,14H,4-5,10-13H2,1-3H3,(H,19,22)/p+1/t14-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium has a molecular weight of 318.44 g/mol, XLogP of 0.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 8682748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).