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

C32H36BrClN2O5 — CID 46741701

IUPAC2-[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
SMILESCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCC(=O)NC)c(OC)c2)C2=C1CCCC2=O.Cc1ccccc1Cl
InChIInChI=1S/C25H29BrN2O5.C7H7Cl/c1-4-28-16-7-5-9-18(29)23(16)22(24-17(28)8-6-10-19(24)30)14-11-15(26)25(20(12-14)32-3)33-13-21(31)27-2;1-6-4-2-3-5-7(6)8/h11-12,22H,4-10,13H2,1-3H3,(H,27,31);2-5H,1H3
InChIKeyKTLIOHOMLDAUBC-UHFFFAOYSA-N
MW644.01 g/mol
LogP6.66
Rot. Bonds6

About 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

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 (PubChem CID 46741701) has the molecular formula C32H36BrClN2O5 and a molecular weight of 644.01 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-methylacetamide;1-chloro-2-methylbenzene.

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-methylacetamide;1-chloro-2-methylbenzene
PubChem CID46741701
Molecular FormulaC32H36BrClN2O5
Molecular Weight644.01 g/mol
Exact Mass642.15
IUPAC Name2-[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
SMILESCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCC(=O)NC)c(OC)c2)C2=C1CCCC2=O.Cc1ccccc1Cl
InChIInChI=1S/C25H29BrN2O5.C7H7Cl/c1-4-28-16-7-5-9-18(29)23(16)22(24-17(28)8-6-10-19(24)30)14-11-15(26)25(20(12-14)32-3)33-13-21(31)27-2;1-6-4-2-3-5-7(6)8/h11-12,22H,4-10,13H2,1-3H3,(H,27,31);2-5H,1H3
InChIKeyKTLIOHOMLDAUBC-UHFFFAOYSA-N
XLogP6.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.01
LogP ≤ 56.66
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-methylacetamide;1-chloro-2-methylbenzene with MolForge

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Related Compounds

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
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-[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-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-6-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 126265816
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-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
N-(3-chloro-4-methylphenyl)-2-[2,4-dibromo-6-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 126260419
2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]-N-(4-chlorophenyl)acetamide
CID 126231423
2-[2,6-dichloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126263998
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
2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid
CID 126069940

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-methylacetamide;1-chloro-2-methylbenzene?
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-methylacetamide;1-chloro-2-methylbenzene (CID 46741701) is 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.
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-methylacetamide;1-chloro-2-methylbenzene?
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-methylacetamide;1-chloro-2-methylbenzene is CCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCC(=O)NC)c(OC)c2)C2=C1CCCC2=O.Cc1ccccc1Cl.
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-methylacetamide;1-chloro-2-methylbenzene?
The InChIKey is KTLIOHOMLDAUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O5.C7H7Cl/c1-4-28-16-7-5-9-18(29)23(16)22(24-17(28)8-6-10-19(24)30)14-11-15(26)25(20(12-14)32-3)33-13-21(31)27-2;1-6-4-2-3-5-7(6)8/h11-12,22H,4-10,13H2,1-3H3,(H,27,31);2-5H,1H3.
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-methylacetamide;1-chloro-2-methylbenzene?
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 has a molecular weight of 644.01 g/mol, XLogP of 6.66, 6 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-methylacetamide;1-chloro-2-methylbenzene is sourced from PubChem (CID 46741701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).