(3E)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione

C13H14ClN3O3 — CID 53319969

IUPAC(3E)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCOCCN/C=C1\C(=O)Nc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C13H14ClN3O3/c1-20-5-4-15-7-9-12(18)16-10-3-2-8(14)6-11(10)17-13(9)19/h2-3,6-7,15H,4-5H2,1H3,(H,16,18)(H,17,19)/b9-7+
InChIKeyUYOFYDGMCLNBRQ-VQHVLOKHSA-N
MW295.73 g/mol
LogP1.35
Rot. Bonds4

About (3E)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione

(3E)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 53319969) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is (3E)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name(3E)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID53319969
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name(3E)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCOCCN/C=C1\C(=O)Nc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C13H14ClN3O3/c1-20-5-4-15-7-9-12(18)16-10-3-2-8(14)6-11(10)17-13(9)19/h2-3,6-7,15H,4-5H2,1H3,(H,16,18)(H,17,19)/b9-7+
InChIKeyUYOFYDGMCLNBRQ-VQHVLOKHSA-N
XLogP1.35
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 51.35
H-Bond Donors ≤ 53
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
(3E)-6-chloro-3-[(2-methoxyethylamino)methylene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione
CID 53322592
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)-3-(butylaminomethylene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione
CID 53319968
(3E)-7-chloro-3-[(2-methoxyethylamino)methylene]-5-methyl-1-phenyl-1,5-benzodiazepine-2,4-dione
CID 53326501
7-Chloro-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
CID 10375841
(3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione
CID 53321273
N-(5-chloro-2-morpholin-4-ylphenyl)acetamide
CID 2953763
8-chloro-5-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
CID 21821944

Frequently Asked Questions

What is the IUPAC name of (3E)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of (3E)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 53319969) is (3E)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for (3E)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for (3E)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione is COCCN/C=C1\C(=O)Nc2ccc(Cl)cc2NC1=O.
What is the InChIKey of (3E)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is UYOFYDGMCLNBRQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-20-5-4-15-7-9-12(18)16-10-3-2-8(14)6-11(10)17-13(9)19/h2-3,6-7,15H,4-5H2,1H3,(H,16,18)(H,17,19)/b9-7+.
What are the key properties of (3E)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
(3E)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 295.73 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 53319969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).