2-(dimethylamino)-4-(4-fluoro-2-methylphenyl)benzo[e]benzimidazol-5-one

C20H16FN3O — CID 134536698

IUPAC2-(dimethylamino)-4-(4-fluoro-2-methylphenyl)benzo[e]benzimidazol-5-one
SMILESCc1cc(F)ccc1C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O
InChIInChI=1S/C20H16FN3O/c1-11-10-12(21)8-9-13(11)16-18-17(22-20(23-18)24(2)3)14-6-4-5-7-15(14)19(16)25/h4-10H,1-3H3
InChIKeyLNYRKQSKJQYGRG-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.46
Rot. Bonds1

About 2-(dimethylamino)-4-(4-fluoro-2-methylphenyl)benzo[e]benzimidazol-5-one

2-(dimethylamino)-4-(4-fluoro-2-methylphenyl)benzo[e]benzimidazol-5-one (PubChem CID 134536698) has the molecular formula C20H16FN3O and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-(dimethylamino)-4-(4-fluoro-2-methylphenyl)benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name2-(dimethylamino)-4-(4-fluoro-2-methylphenyl)benzo[e]benzimidazol-5-one
PubChem CID134536698
Molecular FormulaC20H16FN3O
Molecular Weight333.37 g/mol
Exact Mass333.13
IUPAC Name2-(dimethylamino)-4-(4-fluoro-2-methylphenyl)benzo[e]benzimidazol-5-one
SMILESCc1cc(F)ccc1C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O
InChIInChI=1S/C20H16FN3O/c1-11-10-12(21)8-9-13(11)16-18-17(22-20(23-18)24(2)3)14-6-4-5-7-15(14)19(16)25/h4-10H,1-3H3
InChIKeyLNYRKQSKJQYGRG-UHFFFAOYSA-N
XLogP3.46
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-N'-(3-oxo-2-phenylinden-1-yl)methanimidamide
CID 2805293
2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 90826882
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-fluorophenyl)ethanone
CID 90975039
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone
CID 91061337
2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 91217369
2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 91272219
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-fluorophenyl)ethanone
CID 91273677
2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methylphenyl)ethanone
CID 91322648
2-(Dimethylamino)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
CID 134524131
2-(Dimethylamino)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
CID 134524190
2-(dimethylamino)-4-[(2Z,4Z)-2-(fluoromethyl)octa-2,4-dien-6-ynyl]benzo[e]benzimidazol-5-one
CID 134536692
2-[2-Methoxyethyl(methyl)amino]-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
CID 134536711

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-(4-fluoro-2-methylphenyl)benzo[e]benzimidazol-5-one?
The IUPAC name of 2-(dimethylamino)-4-(4-fluoro-2-methylphenyl)benzo[e]benzimidazol-5-one (CID 134536698) is 2-(dimethylamino)-4-(4-fluoro-2-methylphenyl)benzo[e]benzimidazol-5-one.
What is the SMILES notation for 2-(dimethylamino)-4-(4-fluoro-2-methylphenyl)benzo[e]benzimidazol-5-one?
The canonical SMILES for 2-(dimethylamino)-4-(4-fluoro-2-methylphenyl)benzo[e]benzimidazol-5-one is Cc1cc(F)ccc1C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O.
What is the InChIKey of 2-(dimethylamino)-4-(4-fluoro-2-methylphenyl)benzo[e]benzimidazol-5-one?
The InChIKey is LNYRKQSKJQYGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O/c1-11-10-12(21)8-9-13(11)16-18-17(22-20(23-18)24(2)3)14-6-4-5-7-15(14)19(16)25/h4-10H,1-3H3.
What are the key properties of 2-(dimethylamino)-4-(4-fluoro-2-methylphenyl)benzo[e]benzimidazol-5-one?
2-(dimethylamino)-4-(4-fluoro-2-methylphenyl)benzo[e]benzimidazol-5-one has a molecular weight of 333.37 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-(4-fluoro-2-methylphenyl)benzo[e]benzimidazol-5-one is sourced from PubChem (CID 134536698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).