(3E)-6-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione

C20H20ClN3O3 — CID 53322592

IUPAC(3E)-6-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione
SMILESCOCCN/C=C1\C(=O)N(C)c2cccc(Cl)c2N(c2ccccc2)C1=O
InChIInChI=1S/C20H20ClN3O3/c1-23-17-10-6-9-16(21)18(17)24(14-7-4-3-5-8-14)20(26)15(19(23)25)13-22-11-12-27-2/h3-10,13,22H,11-12H2,1-2H3/b15-13+
InChIKeyTVKAOSIFPIWVEA-FYWRMAATSA-N
MW385.85 g/mol
LogP3.10
Rot. Bonds5

About (3E)-6-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione

(3E)-6-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione (PubChem CID 53322592) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is (3E)-6-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name(3E)-6-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione
PubChem CID53322592
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name(3E)-6-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione
SMILESCOCCN/C=C1\C(=O)N(C)c2cccc(Cl)c2N(c2ccccc2)C1=O
InChIInChI=1S/C20H20ClN3O3/c1-23-17-10-6-9-16(21)18(17)24(14-7-4-3-5-8-14)20(26)15(19(23)25)13-22-11-12-27-2/h3-10,13,22H,11-12H2,1-2H3/b15-13+
InChIKeyTVKAOSIFPIWVEA-FYWRMAATSA-N
XLogP3.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.10
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'}

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Related Compounds

(3Z)-7-chloro-1-ethyl-3-[(2-methoxyethylamino)methylidene]-5H-1,5-benzodiazepine-2,4-dione
CID 53317362
(3E)-7-chloro-3-[(2-hydroxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 53322590
(3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5H-1,5-benzodiazepine-2,4-dione
CID 53322591
N-(5-chloro-2-morpholin-4-ylphenyl)-6-oxo-1H-pyridine-3-carboxamide
CID 4799940
(3E)-6-chloro-3-[(2-methoxyethylamino)methylene]-5-methyl-1-phenyl-1,5-benzodiazepine-2,4-dione
CID 53321274
(3E)-5-(3-chlorophenyl)-3-[(2-methoxyethylamino)methylene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
CID 53317363
(3E)-3-(butylaminomethylene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione
CID 53319968
(3E)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 53319969
(3E)-5-(4-chlorophenyl)-3-[(2-methoxyethylamino)methylene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
CID 53322978
(3E)-7-chloro-3-[(2-methoxyethylamino)methylene]-5-methyl-1-phenyl-1,5-benzodiazepine-2,4-dione
CID 53326501
(3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione
CID 53321273
2-(6-chloro-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 53360131

Frequently Asked Questions

What is the IUPAC name of (3E)-6-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of (3E)-6-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione (CID 53322592) is (3E)-6-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for (3E)-6-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for (3E)-6-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione is COCCN/C=C1\C(=O)N(C)c2cccc(Cl)c2N(c2ccccc2)C1=O.
What is the InChIKey of (3E)-6-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is TVKAOSIFPIWVEA-FYWRMAATSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-23-17-10-6-9-16(21)18(17)24(14-7-4-3-5-8-14)20(26)15(19(23)25)13-22-11-12-27-2/h3-10,13,22H,11-12H2,1-2H3/b15-13+.
What are the key properties of (3E)-6-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione?
(3E)-6-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 385.85 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 53322592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).