(3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione

C20H20ClN3O3 — CID 53321273

IUPAC(3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione
SMILESCOCCN/C=C1/C(=O)Nc2cc(Cl)ccc2N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C20H20ClN3O3/c1-13-3-6-15(7-4-13)24-18-8-5-14(21)11-17(18)23-19(25)16(20(24)26)12-22-9-10-27-2/h3-8,11-12,22H,9-10H2,1-2H3,(H,23,25)/b16-12-
InChIKeyCWBJWXRZBQRHPO-VBKFSLOCSA-N
MW385.85 g/mol
LogP3.39
Rot. Bonds5

About (3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione

(3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione (PubChem CID 53321273) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is (3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name(3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione
PubChem CID53321273
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name(3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione
SMILESCOCCN/C=C1/C(=O)Nc2cc(Cl)ccc2N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C20H20ClN3O3/c1-13-3-6-15(7-4-13)24-18-8-5-14(21)11-17(18)23-19(25)16(20(24)26)12-22-9-10-27-2/h3-8,11-12,22H,9-10H2,1-2H3,(H,23,25)/b16-12-
InChIKeyCWBJWXRZBQRHPO-VBKFSLOCSA-N
XLogP3.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.39
H-Bond Donors ≤ 52
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)-3-{[(2-Methoxyethyl)amino]methylidene}-1-Methyl-5-Phenyl-7-(Trifluoromethyl)-1h-1,5-Benzodiazepine-2,4(3h,5h)-Dione
CID 53357432
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3-chlorophenyl)carbamate
CID 6100468
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-chlorophenyl)carbamate
CID 6100488
(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
(3E)-3-[(2-methoxyethylamino)methylene]-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
CID 53325213
(3E)-6-chloro-3-[(2-methoxyethylamino)methylene]-5-methyl-1-phenyl-1,5-benzodiazepine-2,4-dione
CID 53321274
(3E)-7-cyclopropyl-3-[(2-methoxyethylamino)methylene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione
CID 53321275
11H-Dibenzo(b,e)(1,4)diazepin-11-one, 5,10-dihydro-7-chloro-10-(2-(morpholino)ethyl)-
CID 121086
(3E)-5-(3-chlorophenyl)-3-[(2-methoxyethylamino)methylene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
CID 53317363

Frequently Asked Questions

What is the IUPAC name of (3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione?
The IUPAC name of (3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione (CID 53321273) is (3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for (3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for (3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione is COCCN/C=C1/C(=O)Nc2cc(Cl)ccc2N(c2ccc(C)cc2)C1=O.
What is the InChIKey of (3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione?
The InChIKey is CWBJWXRZBQRHPO-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-13-3-6-15(7-4-13)24-18-8-5-14(21)11-17(18)23-19(25)16(20(24)26)12-22-9-10-27-2/h3-8,11-12,22H,9-10H2,1-2H3,(H,23,25)/b16-12-.
What are the key properties of (3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione?
(3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione has a molecular weight of 385.85 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 53321273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).