2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide

C31H33BrN2O5 — CID 1006852

IUPAC2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
SMILESCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCC(=O)Nc3cccc(C)c3)c(OC)c2)C2=C1CCCC2=O
InChIInChI=1S/C31H33BrN2O5/c1-4-34-22-10-6-12-24(35)29(22)28(30-23(34)11-7-13-25(30)36)19-15-21(32)31(26(16-19)38-3)39-17-27(37)33-20-9-5-8-18(2)14-20/h5,8-9,14-16,28H,4,6-7,10-13,17H2,1-3H3,(H,33,37)
InChIKeyLCMLPUPGVOCQAJ-UHFFFAOYSA-N
MW593.52 g/mol
LogP6.22
Rot. Bonds7

About 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide

2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 1006852) has the molecular formula C31H33BrN2O5 and a molecular weight of 593.52 g/mol. Its IUPAC name is 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
PubChem CID1006852
Molecular FormulaC31H33BrN2O5
Molecular Weight593.52 g/mol
Exact Mass592.16
IUPAC Name2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
SMILESCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCC(=O)Nc3cccc(C)c3)c(OC)c2)C2=C1CCCC2=O
InChIInChI=1S/C31H33BrN2O5/c1-4-34-22-10-6-12-24(35)29(22)28(30-23(34)11-7-13-25(30)36)19-15-21(32)31(26(16-19)38-3)39-17-27(37)33-20-9-5-8-18(2)14-20/h5,8-9,14-16,28H,4,6-7,10-13,17H2,1-3H3,(H,33,37)
InChIKeyLCMLPUPGVOCQAJ-UHFFFAOYSA-N
XLogP6.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.52
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide with MolForge

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Related Compounds

2-[2-chloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 1006854
2-[2-bromo-6-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]-N-phenylacetamide
CID 126271386
2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-methylacetamide;1-chloro-2-methylbenzene
CID 46741701
N-(3,4-dimethylphenyl)-2-[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-iodo-6-methoxyphenoxy]acetamide
CID 126269992
2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126274092
2-[2,6-dibromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126273193
2-[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126232642
2-[2,6-dichloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126270664
2-[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-iodophenoxy]-N-phenylacetamide
CID 126278473
2-[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126388850
2-[2-bromo-6-ethoxy-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126260286
2-[9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764429

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide (CID 1006852) is 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide is CCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCC(=O)Nc3cccc(C)c3)c(OC)c2)C2=C1CCCC2=O.
What is the InChIKey of 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide?
The InChIKey is LCMLPUPGVOCQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrN2O5/c1-4-34-22-10-6-12-24(35)29(22)28(30-23(34)11-7-13-25(30)36)19-15-21(32)31(26(16-19)38-3)39-17-27(37)33-20-9-5-8-18(2)14-20/h5,8-9,14-16,28H,4,6-7,10-13,17H2,1-3H3,(H,33,37).
What are the key properties of 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide?
2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 593.52 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 1006852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).