(3E)-7-cyclopropyl-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione

C23H25N3O3 — CID 53321275

IUPAC(3E)-7-cyclopropyl-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione
SMILESCOCCN/C=C1\C(=O)N(C)c2ccc(C3CC3)cc2N(c2ccccc2)C1=O
InChIInChI=1S/C23H25N3O3/c1-25-20-11-10-17(16-8-9-16)14-21(20)26(18-6-4-3-5-7-18)23(28)19(22(25)27)15-24-12-13-29-2/h3-7,10-11,14-16,24H,8-9,12-13H2,1-2H3/b19-15+
InChIKeyCMCVHLNXTUCBKZ-XDJHFCHBSA-N
MW391.47 g/mol
LogP3.33
Rot. Bonds6

About (3E)-7-cyclopropyl-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione

(3E)-7-cyclopropyl-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione (PubChem CID 53321275) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (3E)-7-cyclopropyl-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name(3E)-7-cyclopropyl-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione
PubChem CID53321275
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(3E)-7-cyclopropyl-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione
SMILESCOCCN/C=C1\C(=O)N(C)c2ccc(C3CC3)cc2N(c2ccccc2)C1=O
InChIInChI=1S/C23H25N3O3/c1-25-20-11-10-17(16-8-9-16)14-21(20)26(18-6-4-3-5-7-18)23(28)19(22(25)27)15-24-12-13-29-2/h3-7,10-11,14-16,24H,8-9,12-13H2,1-2H3/b19-15+
InChIKeyCMCVHLNXTUCBKZ-XDJHFCHBSA-N
XLogP3.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (3E)-7-cyclopropyl-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3z)-3-{[(2-Methoxyethyl)amino]methylidene}-1-Methyl-5-Phenyl-7-(Trifluoromethyl)-1h-1,5-Benzodiazepine-2,4(3h,5h)-Dione
CID 53357432
(3E)-3-[(2-methoxyethylamino)methylene]-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
CID 53325213
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,4-dimethylphenyl)carbamate
CID 6100507
(3E)-5-(3-chlorophenyl)-3-[(2-methoxyethylamino)methylene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
CID 53317363
(3E)-5-(4-chlorophenyl)-3-[(2-methoxyethylamino)methylene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
CID 53322978
US10206931, Example 231
CID 121277641
US10206931, Example 285
CID 121278206
(3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione
CID 53321273
(3E)-3-[(2-methoxyethylamino)methylene]-1-methyl-7-(trifluoromethyl)-5H-1,5-benzodiazepine-2,4-dione
CID 86573659
(3Z)-3-(butylaminomethylidene)-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4-dione
CID 67356548
3-(butylaminomethylidene)-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4-dione
CID 67356549
3-amino-7-(4-fluoro-3-methylbutyl)-1-phenyl-5H-1,5-benzodiazepine-2,4-dione
CID 67800356

Frequently Asked Questions

What is the IUPAC name of (3E)-7-cyclopropyl-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of (3E)-7-cyclopropyl-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione (CID 53321275) is (3E)-7-cyclopropyl-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for (3E)-7-cyclopropyl-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for (3E)-7-cyclopropyl-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione is COCCN/C=C1\C(=O)N(C)c2ccc(C3CC3)cc2N(c2ccccc2)C1=O.
What is the InChIKey of (3E)-7-cyclopropyl-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is CMCVHLNXTUCBKZ-XDJHFCHBSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-25-20-11-10-17(16-8-9-16)14-21(20)26(18-6-4-3-5-7-18)23(28)19(22(25)27)15-24-12-13-29-2/h3-7,10-11,14-16,24H,8-9,12-13H2,1-2H3/b19-15+.
What are the key properties of (3E)-7-cyclopropyl-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione?
(3E)-7-cyclopropyl-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 391.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-cyclopropyl-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 53321275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).