diethyl-methyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)ethyl]azanium iodide

C22H30IN3O — CID 3050070

IUPACdiethyl-methyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)ethyl]azanium iodide
SMILESCC[N+](C)(CC)CCN1CCN(c2ccccc2)c2ccccc2C1=O.[I-]
InChIInChI=1S/C22H30N3O.HI/c1-4-25(3,5-2)18-17-23-15-16-24(19-11-7-6-8-12-19)21-14-10-9-13-20(21)22(23)26;/h6-14H,4-5,15-18H2,1-3H3;1H/q+1;/p-1
InChIKeyBQTQXYBJFUUABI-UHFFFAOYSA-M
MW479.41 g/mol
LogP0.77
Rot. Bonds6

About diethyl-methyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)ethyl]azanium iodide

diethyl-methyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)ethyl]azanium iodide (PubChem CID 3050070) has the molecular formula C22H30IN3O and a molecular weight of 479.41 g/mol. Its IUPAC name is diethyl-methyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)ethyl]azanium iodide.

Molecular Properties

Compound Namediethyl-methyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)ethyl]azanium iodide
PubChem CID3050070
Molecular FormulaC22H30IN3O
Molecular Weight479.41 g/mol
Exact Mass479.14
IUPAC Namediethyl-methyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)ethyl]azanium iodide
SMILESCC[N+](C)(CC)CCN1CCN(c2ccccc2)c2ccccc2C1=O.[I-]
InChIInChI=1S/C22H30N3O.HI/c1-4-25(3,5-2)18-17-23-15-16-24(19-11-7-6-8-12-19)21-14-10-9-13-20(21)22(23)26;/h6-14H,4-5,15-18H2,1-3H3;1H/q+1;/p-1
InChIKeyBQTQXYBJFUUABI-UHFFFAOYSA-M
XLogP0.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Dibenzepin
CID 9419
Dibenzepin Hydrochloride
CID 443945
2-Quinolinecarbonitrile, 1,2-dihydro-1-benzoyl-
CID 26219
3-Benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 15649435
Bibn 140
CID 10030021
Clobenzepam
CID 14396
U 17660
CID 26008
5,10-Dihydro-11H-dibenzo(b,e)(1,4)diazepin-11-one
CID 201327
2-amino-N-(1-phenylethyl)benzamide
CID 2797236
4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
CID 3725575
Cyclopeptine
CID 179574
1-benzyl-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one
CID 1479828

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)ethyl]azanium iodide?
The IUPAC name of diethyl-methyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)ethyl]azanium iodide (CID 3050070) is diethyl-methyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)ethyl]azanium iodide.
What is the SMILES notation for diethyl-methyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)ethyl]azanium iodide?
The canonical SMILES for diethyl-methyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)ethyl]azanium iodide is CC[N+](C)(CC)CCN1CCN(c2ccccc2)c2ccccc2C1=O.[I-].
What is the InChIKey of diethyl-methyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)ethyl]azanium iodide?
The InChIKey is BQTQXYBJFUUABI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30N3O.HI/c1-4-25(3,5-2)18-17-23-15-16-24(19-11-7-6-8-12-19)21-14-10-9-13-20(21)22(23)26;/h6-14H,4-5,15-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of diethyl-methyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)ethyl]azanium iodide?
diethyl-methyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)ethyl]azanium iodide has a molecular weight of 479.41 g/mol, XLogP of 0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)ethyl]azanium iodide is sourced from PubChem (CID 3050070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).