7-chloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one

C25H25ClF3N3O — CID 547232

IUPAC7-chloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one
SMILESCN(C)CCC/N=C1\CC(c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21
InChIInChI=1S/C25H25ClF3N3O/c1-32(2)11-3-10-30-21-12-16(15-4-6-17(7-5-15)25(27,28)29)13-22-23(21)24(33)19-14-18(26)8-9-20(19)31-22/h4-9,14,16H,3,10-13H2,1-2H3,(H,31,33)/b30-21+
InChIKeyIFVCLEFQGUJEES-MWAVMZGNSA-N
MW475.94 g/mol
LogP5.67
Rot. Bonds5

About 7-chloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one

7-chloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one (PubChem CID 547232) has the molecular formula C25H25ClF3N3O and a molecular weight of 475.94 g/mol. Its IUPAC name is 7-chloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one.

Molecular Properties

Compound Name7-chloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one
PubChem CID547232
Molecular FormulaC25H25ClF3N3O
Molecular Weight475.94 g/mol
Exact Mass475.16
IUPAC Name7-chloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one
SMILESCN(C)CCC/N=C1\CC(c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21
InChIInChI=1S/C25H25ClF3N3O/c1-32(2)11-3-10-30-21-12-16(15-4-6-17(7-5-15)25(27,28)29)13-22-23(21)24(33)19-14-18(26)8-9-20(19)31-22/h4-9,14,16H,3,10-13H2,1-2H3,(H,31,33)/b30-21+
InChIKeyIFVCLEFQGUJEES-MWAVMZGNSA-N
XLogP5.67
TPSA48.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.94
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one?
The IUPAC name of 7-chloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one (CID 547232) is 7-chloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one.
What is the SMILES notation for 7-chloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one?
The canonical SMILES for 7-chloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one is CN(C)CCC/N=C1\CC(c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21.
What is the InChIKey of 7-chloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one?
The InChIKey is IFVCLEFQGUJEES-MWAVMZGNSA-N. The full InChI is InChI=1S/C25H25ClF3N3O/c1-32(2)11-3-10-30-21-12-16(15-4-6-17(7-5-15)25(27,28)29)13-22-23(21)24(33)19-14-18(26)8-9-20(19)31-22/h4-9,14,16H,3,10-13H2,1-2H3,(H,31,33)/b30-21+.
What are the key properties of 7-chloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one?
7-chloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one has a molecular weight of 475.94 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one is sourced from PubChem (CID 547232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).