9-[2-(dimethylamino)ethyl-methylamino]-4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione

C21H23F3N4O2 — CID 139668290

IUPAC9-[2-(dimethylamino)ethyl-methylamino]-4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCN(C)CCN(C)c1cccc2c1NC(=O)CN(c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C21H23F3N4O2/c1-26(2)11-12-27(3)17-6-4-5-16-19(17)25-18(29)13-28(20(16)30)15-9-7-14(8-10-15)21(22,23)24/h4-10H,11-13H2,1-3H3,(H,25,29)
InChIKeyRRFOPOHLMSZEAI-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.30
Rot. Bonds5

About 9-[2-(dimethylamino)ethyl-methylamino]-4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione

9-[2-(dimethylamino)ethyl-methylamino]-4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 139668290) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 9-[2-(dimethylamino)ethyl-methylamino]-4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name9-[2-(dimethylamino)ethyl-methylamino]-4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID139668290
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name9-[2-(dimethylamino)ethyl-methylamino]-4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCN(C)CCN(C)c1cccc2c1NC(=O)CN(c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C21H23F3N4O2/c1-26(2)11-12-27(3)17-6-4-5-16-19(17)25-18(29)13-28(20(16)30)15-9-7-14(8-10-15)21(22,23)24/h4-10H,11-13H2,1-3H3,(H,25,29)
InChIKeyRRFOPOHLMSZEAI-UHFFFAOYSA-N
XLogP3.30
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-[2-(dimethylamino)ethyl-methylamino]-4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione with MolForge

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Related Compounds

6-[2-(dimethylamino)ethyl-methylamino]-4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 139668235
8-[2-(dimethylamino)ethyl-methylamino]-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-quinazolin-4-one
CID 139668158
4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 139668299
methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate
CID 67992519
3-methylidene-1-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 125489925
3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]piperazine-2,5-dione
CID 64956925
6-[2-(dimethylamino)ethyl-methylamino]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
CID 139668197
4-[2-(dimethylamino)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 122560222
4-tert-butyl-9-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 10610442
8-chloro-4-(4-chlorophenyl)-1,3-dihydroquinoxalin-2-one
CID 104839596
1-[4-(2-aminopropan-2-yl)phenyl]piperazine-2,5-dione
CID 117370686
8-methoxy-2-sulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
CID 176901825

Frequently Asked Questions

What is the IUPAC name of 9-[2-(dimethylamino)ethyl-methylamino]-4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 9-[2-(dimethylamino)ethyl-methylamino]-4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione (CID 139668290) is 9-[2-(dimethylamino)ethyl-methylamino]-4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 9-[2-(dimethylamino)ethyl-methylamino]-4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 9-[2-(dimethylamino)ethyl-methylamino]-4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione is CN(C)CCN(C)c1cccc2c1NC(=O)CN(c1ccc(C(F)(F)F)cc1)C2=O.
What is the InChIKey of 9-[2-(dimethylamino)ethyl-methylamino]-4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is RRFOPOHLMSZEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-26(2)11-12-27(3)17-6-4-5-16-19(17)25-18(29)13-28(20(16)30)15-9-7-14(8-10-15)21(22,23)24/h4-10H,11-13H2,1-3H3,(H,25,29).
What are the key properties of 9-[2-(dimethylamino)ethyl-methylamino]-4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
9-[2-(dimethylamino)ethyl-methylamino]-4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 420.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(dimethylamino)ethyl-methylamino]-4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 139668290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).