7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-2,3,4,4a,9a,10-hexahydroacridin-9-one

C24H26Cl3N3O — CID 44581347

IUPAC7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-2,3,4,4a,9a,10-hexahydroacridin-9-one
SMILESCN(C)CCC/N=C1\CC(c2ccc(Cl)cc2Cl)CC2Nc3ccc(Cl)cc3C(=O)C12
InChIInChI=1S/C24H26Cl3N3O/c1-30(2)9-3-8-28-21-10-14(17-6-4-16(26)13-19(17)27)11-22-23(21)24(31)18-12-15(25)5-7-20(18)29-22/h4-7,12-14,22-23,29H,3,8-11H2,1-2H3/b28-21+
InChIKeyHSWZDQVGVXWVME-SGWCAAJKSA-N
MW478.85 g/mol
LogP6.21
Rot. Bonds5

About 7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-2,3,4,4a,9a,10-hexahydroacridin-9-one

7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-2,3,4,4a,9a,10-hexahydroacridin-9-one (PubChem CID 44581347) has the molecular formula C24H26Cl3N3O and a molecular weight of 478.85 g/mol. Its IUPAC name is 7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-2,3,4,4a,9a,10-hexahydroacridin-9-one.

Molecular Properties

Compound Name7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-2,3,4,4a,9a,10-hexahydroacridin-9-one
PubChem CID44581347
Molecular FormulaC24H26Cl3N3O
Molecular Weight478.85 g/mol
Exact Mass477.11
IUPAC Name7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-2,3,4,4a,9a,10-hexahydroacridin-9-one
SMILESCN(C)CCC/N=C1\CC(c2ccc(Cl)cc2Cl)CC2Nc3ccc(Cl)cc3C(=O)C12
InChIInChI=1S/C24H26Cl3N3O/c1-30(2)9-3-8-28-21-10-14(17-6-4-16(26)13-19(17)27)11-22-23(21)24(31)18-12-15(25)5-7-20(18)29-22/h4-7,12-14,22-23,29H,3,8-11H2,1-2H3/b28-21+
InChIKeyHSWZDQVGVXWVME-SGWCAAJKSA-N
XLogP6.21
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.85
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-2,3,4,4a,9a,10-hexahydroacridin-9-one?
The IUPAC name of 7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-2,3,4,4a,9a,10-hexahydroacridin-9-one (CID 44581347) is 7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-2,3,4,4a,9a,10-hexahydroacridin-9-one.
What is the SMILES notation for 7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-2,3,4,4a,9a,10-hexahydroacridin-9-one?
The canonical SMILES for 7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-2,3,4,4a,9a,10-hexahydroacridin-9-one is CN(C)CCC/N=C1\CC(c2ccc(Cl)cc2Cl)CC2Nc3ccc(Cl)cc3C(=O)C12.
What is the InChIKey of 7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-2,3,4,4a,9a,10-hexahydroacridin-9-one?
The InChIKey is HSWZDQVGVXWVME-SGWCAAJKSA-N. The full InChI is InChI=1S/C24H26Cl3N3O/c1-30(2)9-3-8-28-21-10-14(17-6-4-16(26)13-19(17)27)11-22-23(21)24(31)18-12-15(25)5-7-20(18)29-22/h4-7,12-14,22-23,29H,3,8-11H2,1-2H3/b28-21+.
What are the key properties of 7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-2,3,4,4a,9a,10-hexahydroacridin-9-one?
7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-2,3,4,4a,9a,10-hexahydroacridin-9-one has a molecular weight of 478.85 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-2,3,4,4a,9a,10-hexahydroacridin-9-one is sourced from PubChem (CID 44581347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).