(2R)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-ethylpropanamide

C18H29N2O3+ — CID 8993353

IUPAC(2R)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-ethylpropanamide
SMILESCCNC(=O)[C@@H](C)[NH+]1CCc2cc(OCC)c(OCC)cc2C1
InChIInChI=1S/C18H28N2O3/c1-5-19-18(21)13(4)20-9-8-14-10-16(22-6-2)17(23-7-3)11-15(14)12-20/h10-11,13H,5-9,12H2,1-4H3,(H,19,21)/p+1/t13-/m1/s1
InChIKeyCNEFZIUXVBZGAX-CYBMUJFWSA-O
MW321.44 g/mol
LogP0.95
Rot. Bonds7

About (2R)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-ethylpropanamide

(2R)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-ethylpropanamide (PubChem CID 8993353) has the molecular formula C18H29N2O3+ and a molecular weight of 321.44 g/mol. Its IUPAC name is (2R)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-ethylpropanamide.

Molecular Properties

Compound Name(2R)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-ethylpropanamide
PubChem CID8993353
Molecular FormulaC18H29N2O3+
Molecular Weight321.44 g/mol
Exact Mass321.22
IUPAC Name(2R)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-ethylpropanamide
SMILESCCNC(=O)[C@@H](C)[NH+]1CCc2cc(OCC)c(OCC)cc2C1
InChIInChI=1S/C18H28N2O3/c1-5-19-18(21)13(4)20-9-8-14-10-16(22-6-2)17(23-7-3)11-15(14)12-20/h10-11,13H,5-9,12H2,1-4H3,(H,19,21)/p+1/t13-/m1/s1
InChIKeyCNEFZIUXVBZGAX-CYBMUJFWSA-O
XLogP0.95
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylpropanamide
CID 8993354
4-[(2S)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8993374
(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-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 2495469
2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide
CID 8993384
3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide
CID 8993398
(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
N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8993052
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide
CID 8599792
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8993426
(2R)-N-[(4-methylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248438

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-ethylpropanamide?
The IUPAC name of (2R)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-ethylpropanamide (CID 8993353) is (2R)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-ethylpropanamide.
What is the SMILES notation for (2R)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-ethylpropanamide?
The canonical SMILES for (2R)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-ethylpropanamide is CCNC(=O)[C@@H](C)[NH+]1CCc2cc(OCC)c(OCC)cc2C1.
What is the InChIKey of (2R)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-ethylpropanamide?
The InChIKey is CNEFZIUXVBZGAX-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H28N2O3/c1-5-19-18(21)13(4)20-9-8-14-10-16(22-6-2)17(23-7-3)11-15(14)12-20/h10-11,13H,5-9,12H2,1-4H3,(H,19,21)/p+1/t13-/m1/s1.
What are the key properties of (2R)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-ethylpropanamide?
(2R)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-ethylpropanamide has a molecular weight of 321.44 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-ethylpropanamide is sourced from PubChem (CID 8993353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).