(3E)-3-(butylaminomethylidene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione

C20H20ClN3O2 — CID 53319968

IUPAC(3E)-3-(butylaminomethylidene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione
SMILESCCCCN/C=C1\C(=O)Nc2ccc(Cl)cc2N(c2ccccc2)C1=O
InChIInChI=1S/C20H20ClN3O2/c1-2-3-11-22-13-16-19(25)23-17-10-9-14(21)12-18(17)24(20(16)26)15-7-5-4-6-8-15/h4-10,12-13,22H,2-3,11H2,1H3,(H,23,25)/b16-13+
InChIKeyDZWWSULJWYWHIB-DTQAZKPQSA-N
MW369.85 g/mol
LogP4.23
Rot. Bonds5

About (3E)-3-(butylaminomethylidene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione

(3E)-3-(butylaminomethylidene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione (PubChem CID 53319968) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is (3E)-3-(butylaminomethylidene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name(3E)-3-(butylaminomethylidene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione
PubChem CID53319968
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name(3E)-3-(butylaminomethylidene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione
SMILESCCCCN/C=C1\C(=O)Nc2ccc(Cl)cc2N(c2ccccc2)C1=O
InChIInChI=1S/C20H20ClN3O2/c1-2-3-11-22-13-16-19(25)23-17-10-9-14(21)12-18(17)24(20(16)26)15-7-5-4-6-8-15/h4-10,12-13,22H,2-3,11H2,1H3,(H,23,25)/b16-13+
InChIKeyDZWWSULJWYWHIB-DTQAZKPQSA-N
XLogP4.23
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Clobazam
CID 2789
Desmethylclobazam
CID 89657
Clobenzepam
CID 14396
Arfendazam
CID 65803
4-(3-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 127030121
4-(4-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 127030122
8-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
CID 71709
N~1~,N~3~-bis(2,4-dichlorophenyl)-2-({[2-(dimethylamino)ethyl]amino}methylene)malonamide
CID 4640052
(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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(butylaminomethylidene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione?
The IUPAC name of (3E)-3-(butylaminomethylidene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione (CID 53319968) is (3E)-3-(butylaminomethylidene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for (3E)-3-(butylaminomethylidene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for (3E)-3-(butylaminomethylidene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione is CCCCN/C=C1\C(=O)Nc2ccc(Cl)cc2N(c2ccccc2)C1=O.
What is the InChIKey of (3E)-3-(butylaminomethylidene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione?
The InChIKey is DZWWSULJWYWHIB-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-2-3-11-22-13-16-19(25)23-17-10-9-14(21)12-18(17)24(20(16)26)15-7-5-4-6-8-15/h4-10,12-13,22H,2-3,11H2,1H3,(H,23,25)/b16-13+.
What are the key properties of (3E)-3-(butylaminomethylidene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione?
(3E)-3-(butylaminomethylidene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione has a molecular weight of 369.85 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(butylaminomethylidene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 53319968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).