2-(4-ethoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone

C20H24N2O2 — CID 91911951

IUPAC2-(4-ethoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCCN(C)c3ccccc32)cc1
InChIInChI=1S/C20H24N2O2/c1-3-24-17-11-9-16(10-12-17)15-20(23)22-14-6-13-21(2)18-7-4-5-8-19(18)22/h4-5,7-12H,3,6,13-15H2,1-2H3
InChIKeyNHEXJGDRAIGEHB-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.50
Rot. Bonds4

About 2-(4-ethoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone

2-(4-ethoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone (PubChem CID 91911951) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone
PubChem CID91911951
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name2-(4-ethoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCCN(C)c3ccccc32)cc1
InChIInChI=1S/C20H24N2O2/c1-3-24-17-11-9-16(10-12-17)15-20(23)22-14-6-13-21(2)18-7-4-5-8-19(18)22/h4-5,7-12H,3,6,13-15H2,1-2H3
InChIKeyNHEXJGDRAIGEHB-UHFFFAOYSA-N
XLogP3.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone?
The IUPAC name of 2-(4-ethoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone (CID 91911951) is 2-(4-ethoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone is CCOc1ccc(CC(=O)N2CCCN(C)c3ccccc32)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone?
The InChIKey is NHEXJGDRAIGEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-3-24-17-11-9-16(10-12-17)15-20(23)22-14-6-13-21(2)18-7-4-5-8-19(18)22/h4-5,7-12H,3,6,13-15H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone?
2-(4-ethoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone has a molecular weight of 324.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone is sourced from PubChem (CID 91911951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).