2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-chloro-4-methoxyphenyl)acetamide

C18H26ClN2O2+ — CID 11920791

IUPAC2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[NH+]2CC[C@H]3CCCC[C@@H]3C2)cc1Cl
InChIInChI=1S/C18H25ClN2O2/c1-23-17-7-6-15(10-16(17)19)20-18(22)12-21-9-8-13-4-2-3-5-14(13)11-21/h6-7,10,13-14H,2-5,8-9,11-12H2,1H3,(H,20,22)/p+1/t13-,14-/m1/s1
InChIKeyTZCTZRCNJIEPCK-ZIAGYGMSSA-O
MW337.87 g/mol
LogP2.38
Rot. Bonds4

About 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-chloro-4-methoxyphenyl)acetamide

2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (PubChem CID 11920791) has the molecular formula C18H26ClN2O2+ and a molecular weight of 337.87 g/mol. Its IUPAC name is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
PubChem CID11920791
Molecular FormulaC18H26ClN2O2+
Molecular Weight337.87 g/mol
Exact Mass337.17
IUPAC Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[NH+]2CC[C@H]3CCCC[C@@H]3C2)cc1Cl
InChIInChI=1S/C18H25ClN2O2/c1-23-17-7-6-15(10-16(17)19)20-18(22)12-21-9-8-13-4-2-3-5-14(13)11-21/h6-7,10,13-14H,2-5,8-9,11-12H2,1H3,(H,20,22)/p+1/t13-,14-/m1/s1
InChIKeyTZCTZRCNJIEPCK-ZIAGYGMSSA-O
XLogP2.38
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.87
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide
CID 11920704
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 11940212
N'-(3-chloro-4-methoxyphenyl)-N-cycloheptylpropanediamide
CID 108951592
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide
CID 11940542
N'-(3-chloro-4-methoxyphenyl)-N-cyclohexylpropanediamide
CID 108942612
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-5-methylsulfonylphenyl)acetamide
CID 11920500
N-(3-chloro-4-methoxyphenyl)-2-(1-methylpiperidin-2-yl)acetamide
CID 110859529
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide
CID 11940580
3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide
CID 11931977
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 3703732
N-(3-chloro-4-fluorophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 2681737
N-(3-chloro-4-methoxyphenyl)-2-(1-methylpyrrolidin-2-yl)acetamide
CID 110859521

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (CID 11920791) is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C[NH+]2CC[C@H]3CCCC[C@@H]3C2)cc1Cl.
What is the InChIKey of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The InChIKey is TZCTZRCNJIEPCK-ZIAGYGMSSA-O. The full InChI is InChI=1S/C18H25ClN2O2/c1-23-17-7-6-15(10-16(17)19)20-18(22)12-21-9-8-13-4-2-3-5-14(13)11-21/h6-7,10,13-14H,2-5,8-9,11-12H2,1H3,(H,20,22)/p+1/t13-,14-/m1/s1.
What are the key properties of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-chloro-4-methoxyphenyl)acetamide has a molecular weight of 337.87 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 11920791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).