2-[2-methoxyethyl(methyl)amino]-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one

C22H18F3N3O2 — CID 134536711

IUPAC2-[2-methoxyethyl(methyl)amino]-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
SMILESCOCCN(C)C1=NC2=C(c3ccccc3C(F)(F)F)C(=O)c3ccccc3C2=N1
InChIInChI=1S/C22H18F3N3O2/c1-28(11-12-30-2)21-26-18-13-7-3-4-8-14(13)20(29)17(19(18)27-21)15-9-5-6-10-16(15)22(23,24)25/h3-10H,11-12H2,1-2H3
InChIKeyWDKBSGUHWUDVHF-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.05
Rot. Bonds4

About 2-[2-methoxyethyl(methyl)amino]-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one

2-[2-methoxyethyl(methyl)amino]-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one (PubChem CID 134536711) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is 2-[2-methoxyethyl(methyl)amino]-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name2-[2-methoxyethyl(methyl)amino]-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
PubChem CID134536711
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name2-[2-methoxyethyl(methyl)amino]-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
SMILESCOCCN(C)C1=NC2=C(c3ccccc3C(F)(F)F)C(=O)c3ccccc3C2=N1
InChIInChI=1S/C22H18F3N3O2/c1-28(11-12-30-2)21-26-18-13-7-3-4-8-14(13)20(29)17(19(18)27-21)15-9-5-6-10-16(15)22(23,24)25/h3-10H,11-12H2,1-2H3
InChIKeyWDKBSGUHWUDVHF-UHFFFAOYSA-N
XLogP4.05
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(Dimethylamino)-4-(4-fluoro-2-methylphenyl)benzo[e]benzimidazol-5-one
CID 134536698
4-(4-Fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)benzo[e]benzimidazol-5-one
CID 134536713
2-(Dimethylamino)-4-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]benzo[e]benzimidazol-5-one
CID 142354673
2-(Dimethylamino)-4-(2-fluorophenyl)benzo[e]benzimidazol-5-one
CID 142354719
2-Morpholin-4-yl-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
CID 142354730
2-(4-Methylpiperazin-1-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
CID 146232895
2-(4-Methylpiperazin-1-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
CID 146233040
2-(dimethylamino)-4-[(3E,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]benzo[e]benzimidazol-5-one
CID 166804021
2-(1,4-Oxazepan-4-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
CID 166804052

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl(methyl)amino]-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
The IUPAC name of 2-[2-methoxyethyl(methyl)amino]-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one (CID 134536711) is 2-[2-methoxyethyl(methyl)amino]-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one.
What is the SMILES notation for 2-[2-methoxyethyl(methyl)amino]-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
The canonical SMILES for 2-[2-methoxyethyl(methyl)amino]-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one is COCCN(C)C1=NC2=C(c3ccccc3C(F)(F)F)C(=O)c3ccccc3C2=N1.
What is the InChIKey of 2-[2-methoxyethyl(methyl)amino]-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
The InChIKey is WDKBSGUHWUDVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c1-28(11-12-30-2)21-26-18-13-7-3-4-8-14(13)20(29)17(19(18)27-21)15-9-5-6-10-16(15)22(23,24)25/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-[2-methoxyethyl(methyl)amino]-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
2-[2-methoxyethyl(methyl)amino]-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one has a molecular weight of 413.40 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxyethyl(methyl)amino]-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one is sourced from PubChem (CID 134536711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).