2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-methylacetamide;toluene

C36H45BrN2O4 — CID 46741690

IUPAC2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-methylacetamide;toluene
SMILESCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)ccc2OCC(=O)NC)C2=C1CC(C)(C)CC2=O.Cc1ccccc1
InChIInChI=1S/C29H37BrN2O4.C7H8/c1-7-10-32-19-12-28(2,3)14-21(33)26(19)25(27-20(32)13-29(4,5)15-22(27)34)18-11-17(30)8-9-23(18)36-16-24(35)31-6;1-7-5-3-2-4-6-7/h8-9,11,25H,7,10,12-16H2,1-6H3,(H,31,35);2-6H,1H3
InChIKeyDLWVXJWQWNUNFH-UHFFFAOYSA-N
MW649.67 g/mol
LogP7.66
Rot. Bonds6

About 2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-methylacetamide;toluene

2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-methylacetamide;toluene (PubChem CID 46741690) has the molecular formula C36H45BrN2O4 and a molecular weight of 649.67 g/mol. Its IUPAC name is 2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-methylacetamide;toluene.

Molecular Properties

Compound Name2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-methylacetamide;toluene
PubChem CID46741690
Molecular FormulaC36H45BrN2O4
Molecular Weight649.67 g/mol
Exact Mass648.26
IUPAC Name2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-methylacetamide;toluene
SMILESCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)ccc2OCC(=O)NC)C2=C1CC(C)(C)CC2=O.Cc1ccccc1
InChIInChI=1S/C29H37BrN2O4.C7H8/c1-7-10-32-19-12-28(2,3)14-21(33)26(19)25(27-20(32)13-29(4,5)15-22(27)34)18-11-17(30)8-9-23(18)36-16-24(35)31-6;1-7-5-3-2-4-6-7/h8-9,11,25H,7,10,12-16H2,1-6H3,(H,31,35);2-6H,1H3
InChIKeyDLWVXJWQWNUNFH-UHFFFAOYSA-N
XLogP7.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.67
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-methylacetamide;toluene with MolForge

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Related Compounds

2-[4-bromo-2-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-methylacetamide
CID 46741693
2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126266515
2-[4-bromo-2-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126278652
2-[4-bromo-2-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126270246
N-(3,4-dimethylphenyl)-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 126254102
2-[4-bromo-2-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126262250
N-(3-methylphenyl)-2-[2-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetamide
CID 126263889
9-(5-bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-10-pentyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 22333836
2-[2,4-dibromo-6-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126268803
2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 126273488
2-[2-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-4-chlorophenoxy]-N-(4-methylphenyl)acetamide
CID 126272625
N-(4-methylphenyl)-2-[2-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 126228979

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-methylacetamide;toluene?
The IUPAC name of 2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-methylacetamide;toluene (CID 46741690) is 2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-methylacetamide;toluene.
What is the SMILES notation for 2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-methylacetamide;toluene?
The canonical SMILES for 2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-methylacetamide;toluene is CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)ccc2OCC(=O)NC)C2=C1CC(C)(C)CC2=O.Cc1ccccc1.
What is the InChIKey of 2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-methylacetamide;toluene?
The InChIKey is DLWVXJWQWNUNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrN2O4.C7H8/c1-7-10-32-19-12-28(2,3)14-21(33)26(19)25(27-20(32)13-29(4,5)15-22(27)34)18-11-17(30)8-9-23(18)36-16-24(35)31-6;1-7-5-3-2-4-6-7/h8-9,11,25H,7,10,12-16H2,1-6H3,(H,31,35);2-6H,1H3.
What are the key properties of 2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-methylacetamide;toluene?
2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-methylacetamide;toluene has a molecular weight of 649.67 g/mol, XLogP of 7.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-methylacetamide;toluene is sourced from PubChem (CID 46741690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).