3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide

C22H34N3O2+ — CID 11931977

IUPAC3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)c1
InChIInChI=1S/C22H33N3O2/c1-3-25(4-2)22(27)18-10-7-11-20(14-18)23-21(26)16-24-13-12-17-8-5-6-9-19(17)15-24/h7,10-11,14,17,19H,3-6,8-9,12-13,15-16H2,1-2H3,(H,23,26)/p+1/t17-,19+/m0/s1
InChIKeyUKPYZDFXAGUOGS-PKOBYXMFSA-O
MW372.53 g/mol
LogP2.20
Rot. Bonds6

About 3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide

3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide (PubChem CID 11931977) has the molecular formula C22H34N3O2+ and a molecular weight of 372.53 g/mol. Its IUPAC name is 3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide
PubChem CID11931977
Molecular FormulaC22H34N3O2+
Molecular Weight372.53 g/mol
Exact Mass372.26
IUPAC Name3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)c1
InChIInChI=1S/C22H33N3O2/c1-3-25(4-2)22(27)18-10-7-11-20(14-18)23-21(26)16-24-13-12-17-8-5-6-9-19(17)15-24/h7,10-11,14,17,19H,3-6,8-9,12-13,15-16H2,1-2H3,(H,23,26)/p+1/t17-,19+/m0/s1
InChIKeyUKPYZDFXAGUOGS-PKOBYXMFSA-O
XLogP2.20
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide with MolForge

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Related Compounds

N,N-diethyl-3-[[2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8623367
3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N,N-diethylbenzamide
CID 8538959
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide
CID 11940580
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-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 11940212
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 11940402
1-N,4-N-bis[3-(diethylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17195088
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
N,N'-bis[3-(diethylcarbamoyl)phenyl]decanediamide
CID 17194651
N-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 26712597
N,N-diethyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzamide
CID 54817607
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 9197048

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 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) is 3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)c1.
What is the InChIKey of 3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide?
The InChIKey is UKPYZDFXAGUOGS-PKOBYXMFSA-O. The full InChI is InChI=1S/C22H33N3O2/c1-3-25(4-2)22(27)18-10-7-11-20(14-18)23-21(26)16-24-13-12-17-8-5-6-9-19(17)15-24/h7,10-11,14,17,19H,3-6,8-9,12-13,15-16H2,1-2H3,(H,23,26)/p+1/t17-,19+/m0/s1.
What are the key properties of 3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide?
3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide has a molecular weight of 372.53 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 11931977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).