2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide

C29H29BrN2O4 — CID 126261985

IUPAC2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(Br)cc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c(C)c1
InChIInChI=1S/C29H29BrN2O4/c1-16-9-11-20(17(2)13-16)32-26(35)15-36-25-12-10-18(30)14-19(25)27-28-21(5-3-7-23(28)33)31-22-6-4-8-24(34)29(22)27/h9-14,27,31H,3-8,15H2,1-2H3,(H,32,35)
InChIKeyIZBBVQPIUIOQSA-UHFFFAOYSA-N
MW549.47 g/mol
LogP5.78
Rot. Bonds5

About 2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide

2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 126261985) has the molecular formula C29H29BrN2O4 and a molecular weight of 549.47 g/mol. Its IUPAC name is 2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
PubChem CID126261985
Molecular FormulaC29H29BrN2O4
Molecular Weight549.47 g/mol
Exact Mass548.13
IUPAC Name2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(Br)cc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c(C)c1
InChIInChI=1S/C29H29BrN2O4/c1-16-9-11-20(17(2)13-16)32-26(35)15-36-25-12-10-18(30)14-19(25)27-28-21(5-3-7-23(28)33)31-22-6-4-8-24(34)29(22)27/h9-14,27,31H,3-8,15H2,1-2H3,(H,32,35)
InChIKeyIZBBVQPIUIOQSA-UHFFFAOYSA-N
XLogP5.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126233934
2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126265734
2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2-chlorophenyl)acetamide
CID 126276450
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-[4-chloro-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
CID 1006842
N-(2,4-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenoxy]acetamide
CID 126262171
2-[2-chloro-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126267954
2-[4-chloro-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2-methoxyphenyl)acetamide
CID 126387751
2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126270636
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
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-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126265932

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide (CID 126261985) is 2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(Br)cc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c(C)c1.
What is the InChIKey of 2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is IZBBVQPIUIOQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN2O4/c1-16-9-11-20(17(2)13-16)32-26(35)15-36-25-12-10-18(30)14-19(25)27-28-21(5-3-7-23(28)33)31-22-6-4-8-24(34)29(22)27/h9-14,27,31H,3-8,15H2,1-2H3,(H,32,35).
What are the key properties of 2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide?
2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 549.47 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126261985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).