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

C25H28ClN3O — CID 547631

IUPAC7-chloro-1-[3-(dimethylamino)propylimino]-3-(4-methylphenyl)-2,3,4,10-tetrahydroacridin-9-one
SMILESCc1ccc(C2C/C(=N\CCCN(C)C)c3c([nH]c4ccc(Cl)cc4c3=O)C2)cc1
InChIInChI=1S/C25H28ClN3O/c1-16-5-7-17(8-6-16)18-13-22(27-11-4-12-29(2)3)24-23(14-18)28-21-10-9-19(26)15-20(21)25(24)30/h5-10,15,18H,4,11-14H2,1-3H3,(H,28,30)/b27-22+
InChIKeyVCRZLGHORPPOPE-HPNDGRJYSA-N
MW421.97 g/mol
LogP4.96
Rot. Bonds5

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

7-chloro-1-[3-(dimethylamino)propylimino]-3-(4-methylphenyl)-2,3,4,10-tetrahydroacridin-9-one (PubChem CID 547631) has the molecular formula C25H28ClN3O and a molecular weight of 421.97 g/mol. Its IUPAC name is 7-chloro-1-[3-(dimethylamino)propylimino]-3-(4-methylphenyl)-2,3,4,10-tetrahydroacridin-9-one.

Molecular Properties

Compound Name7-chloro-1-[3-(dimethylamino)propylimino]-3-(4-methylphenyl)-2,3,4,10-tetrahydroacridin-9-one
PubChem CID547631
Molecular FormulaC25H28ClN3O
Molecular Weight421.97 g/mol
Exact Mass421.19
IUPAC Name7-chloro-1-[3-(dimethylamino)propylimino]-3-(4-methylphenyl)-2,3,4,10-tetrahydroacridin-9-one
SMILESCc1ccc(C2C/C(=N\CCCN(C)C)c3c([nH]c4ccc(Cl)cc4c3=O)C2)cc1
InChIInChI=1S/C25H28ClN3O/c1-16-5-7-17(8-6-16)18-13-22(27-11-4-12-29(2)3)24-23(14-18)28-21-10-9-19(26)15-20(21)25(24)30/h5-10,15,18H,4,11-14H2,1-3H3,(H,28,30)/b27-22+
InChIKeyVCRZLGHORPPOPE-HPNDGRJYSA-N
XLogP4.96
TPSA48.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 54.96
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-methylphenyl)-2,3,4,10-tetrahydroacridin-9-one?
The IUPAC name of 7-chloro-1-[3-(dimethylamino)propylimino]-3-(4-methylphenyl)-2,3,4,10-tetrahydroacridin-9-one (CID 547631) is 7-chloro-1-[3-(dimethylamino)propylimino]-3-(4-methylphenyl)-2,3,4,10-tetrahydroacridin-9-one.
What is the SMILES notation for 7-chloro-1-[3-(dimethylamino)propylimino]-3-(4-methylphenyl)-2,3,4,10-tetrahydroacridin-9-one?
The canonical SMILES for 7-chloro-1-[3-(dimethylamino)propylimino]-3-(4-methylphenyl)-2,3,4,10-tetrahydroacridin-9-one is Cc1ccc(C2C/C(=N\CCCN(C)C)c3c([nH]c4ccc(Cl)cc4c3=O)C2)cc1.
What is the InChIKey of 7-chloro-1-[3-(dimethylamino)propylimino]-3-(4-methylphenyl)-2,3,4,10-tetrahydroacridin-9-one?
The InChIKey is VCRZLGHORPPOPE-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H28ClN3O/c1-16-5-7-17(8-6-16)18-13-22(27-11-4-12-29(2)3)24-23(14-18)28-21-10-9-19(26)15-20(21)25(24)30/h5-10,15,18H,4,11-14H2,1-3H3,(H,28,30)/b27-22+.
What are the key properties of 7-chloro-1-[3-(dimethylamino)propylimino]-3-(4-methylphenyl)-2,3,4,10-tetrahydroacridin-9-one?
7-chloro-1-[3-(dimethylamino)propylimino]-3-(4-methylphenyl)-2,3,4,10-tetrahydroacridin-9-one has a molecular weight of 421.97 g/mol, XLogP of 4.96, 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-methylphenyl)-2,3,4,10-tetrahydroacridin-9-one is sourced from PubChem (CID 547631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).