1-(3-ethyl-2-methyl-5-phenyl-1H-2,4-benzodiazepin-5-yl)ethanone

C20H22N2O — CID 14978296

IUPAC1-(3-ethyl-2-methyl-5-phenyl-1H-2,4-benzodiazepin-5-yl)ethanone
SMILESCCC1=NC(C(C)=O)(c2ccccc2)c2ccccc2CN1C
InChIInChI=1S/C20H22N2O/c1-4-19-21-20(15(2)23,17-11-6-5-7-12-17)18-13-9-8-10-16(18)14-22(19)3/h5-13H,4,14H2,1-3H3
InChIKeyQOYWSGHOIUXWJS-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.77
Rot. Bonds3

About 1-(3-ethyl-2-methyl-5-phenyl-1H-2,4-benzodiazepin-5-yl)ethanone

1-(3-ethyl-2-methyl-5-phenyl-1H-2,4-benzodiazepin-5-yl)ethanone (PubChem CID 14978296) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-(3-ethyl-2-methyl-5-phenyl-1H-2,4-benzodiazepin-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-ethyl-2-methyl-5-phenyl-1H-2,4-benzodiazepin-5-yl)ethanone
PubChem CID14978296
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name1-(3-ethyl-2-methyl-5-phenyl-1H-2,4-benzodiazepin-5-yl)ethanone
SMILESCCC1=NC(C(C)=O)(c2ccccc2)c2ccccc2CN1C
InChIInChI=1S/C20H22N2O/c1-4-19-21-20(15(2)23,17-11-6-5-7-12-17)18-13-9-8-10-16(18)14-22(19)3/h5-13H,4,14H2,1-3H3
InChIKeyQOYWSGHOIUXWJS-UHFFFAOYSA-N
XLogP3.77
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-methyl-5-phenyl-1H-2,4-benzodiazepin-5-yl)ethanone?
The IUPAC name of 1-(3-ethyl-2-methyl-5-phenyl-1H-2,4-benzodiazepin-5-yl)ethanone (CID 14978296) is 1-(3-ethyl-2-methyl-5-phenyl-1H-2,4-benzodiazepin-5-yl)ethanone.
What is the SMILES notation for 1-(3-ethyl-2-methyl-5-phenyl-1H-2,4-benzodiazepin-5-yl)ethanone?
The canonical SMILES for 1-(3-ethyl-2-methyl-5-phenyl-1H-2,4-benzodiazepin-5-yl)ethanone is CCC1=NC(C(C)=O)(c2ccccc2)c2ccccc2CN1C.
What is the InChIKey of 1-(3-ethyl-2-methyl-5-phenyl-1H-2,4-benzodiazepin-5-yl)ethanone?
The InChIKey is QOYWSGHOIUXWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-4-19-21-20(15(2)23,17-11-6-5-7-12-17)18-13-9-8-10-16(18)14-22(19)3/h5-13H,4,14H2,1-3H3.
What are the key properties of 1-(3-ethyl-2-methyl-5-phenyl-1H-2,4-benzodiazepin-5-yl)ethanone?
1-(3-ethyl-2-methyl-5-phenyl-1H-2,4-benzodiazepin-5-yl)ethanone has a molecular weight of 306.41 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-methyl-5-phenyl-1H-2,4-benzodiazepin-5-yl)ethanone is sourced from PubChem (CID 14978296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).