N-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide

C21H30Cl2N2O — CID 141060166

IUPACN-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1NCCC2CCCCC21
InChIInChI=1S/C21H30Cl2N2O/c1-14(2)13-25(20(26)12-15-7-8-18(22)19(23)11-15)21-17-6-4-3-5-16(17)9-10-24-21/h7-8,11,14,16-17,21,24H,3-6,9-10,12-13H2,1-2H3
InChIKeyGIJRVTQVXHIYNT-UHFFFAOYSA-N
MW397.39 g/mol
LogP5.15
Rot. Bonds5

About N-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide

N-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide (PubChem CID 141060166) has the molecular formula C21H30Cl2N2O and a molecular weight of 397.39 g/mol. Its IUPAC name is N-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
PubChem CID141060166
Molecular FormulaC21H30Cl2N2O
Molecular Weight397.39 g/mol
Exact Mass396.17
IUPAC NameN-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1NCCC2CCCCC21
InChIInChI=1S/C21H30Cl2N2O/c1-14(2)13-25(20(26)12-15-7-8-18(22)19(23)11-15)21-17-6-4-3-5-16(17)9-10-24-21/h7-8,11,14,16-17,21,24H,3-6,9-10,12-13H2,1-2H3
InChIKeyGIJRVTQVXHIYNT-UHFFFAOYSA-N
XLogP5.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.39
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?
The IUPAC name of N-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide (CID 141060166) is N-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide is CC(C)CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1NCCC2CCCCC21.
What is the InChIKey of N-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?
The InChIKey is GIJRVTQVXHIYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl2N2O/c1-14(2)13-25(20(26)12-15-7-8-18(22)19(23)11-15)21-17-6-4-3-5-16(17)9-10-24-21/h7-8,11,14,16-17,21,24H,3-6,9-10,12-13H2,1-2H3.
What are the key properties of N-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?
N-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide has a molecular weight of 397.39 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 141060166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).