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

C19H28ClN2O+ — CID 11940218

IUPAC2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)c(Cl)c1
InChIInChI=1S/C19H27ClN2O/c1-13-9-14(2)19(17(20)10-13)21-18(23)12-22-8-7-15-5-3-4-6-16(15)11-22/h9-10,15-16H,3-8,11-12H2,1-2H3,(H,21,23)/p+1/t15-,16+/m0/s1
InChIKeyFXTVLAQUPJRXSW-JKSUJKDBSA-O
MW335.90 g/mol
LogP2.99
Rot. Bonds3

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

2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide (PubChem CID 11940218) has the molecular formula C19H28ClN2O+ and a molecular weight of 335.90 g/mol. Its IUPAC name is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
PubChem CID11940218
Molecular FormulaC19H28ClN2O+
Molecular Weight335.90 g/mol
Exact Mass335.19
IUPAC Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)c(Cl)c1
InChIInChI=1S/C19H27ClN2O/c1-13-9-14(2)19(17(20)10-13)21-18(23)12-22-8-7-15-5-3-4-6-16(15)11-22/h9-10,15-16H,3-8,11-12H2,1-2H3,(H,21,23)/p+1/t15-,16+/m0/s1
InChIKeyFXTVLAQUPJRXSW-JKSUJKDBSA-O
XLogP2.99
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.90
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide with MolForge

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Related Compounds

2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide
CID 11940542
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2,6-diethylphenyl)acetamide
CID 11940612
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
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
2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 11935823
N-(2-chloro-4,6-dimethylphenyl)-3-(cyclopentylamino)propanamide
CID 109013703
2-[acetyl(cycloheptyl)amino]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 113166376
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 42908083
N-(2-chloro-4,6-dimethylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8529693
N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759007
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2,5-difluorophenyl)acetamide
CID 11940857

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide (CID 11940218) is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)c(Cl)c1.
What is the InChIKey of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
The InChIKey is FXTVLAQUPJRXSW-JKSUJKDBSA-O. The full InChI is InChI=1S/C19H27ClN2O/c1-13-9-14(2)19(17(20)10-13)21-18(23)12-22-8-7-15-5-3-4-6-16(15)11-22/h9-10,15-16H,3-8,11-12H2,1-2H3,(H,21,23)/p+1/t15-,16+/m0/s1.
What are the key properties of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide has a molecular weight of 335.90 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide is sourced from PubChem (CID 11940218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).