5-[2-(2,6-dimethylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

C20H24N2O2 — CID 20896324

IUPAC5-[2-(2,6-dimethylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCc1cccc(C)c1OCCN1C(=O)C(C)CNc2ccccc21
InChIInChI=1S/C20H24N2O2/c1-14-7-6-8-15(2)19(14)24-12-11-22-18-10-5-4-9-17(18)21-13-16(3)20(22)23/h4-10,16,21H,11-13H2,1-3H3
InChIKeyQPQCTYQVNNJHNN-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.78
Rot. Bonds4

About 5-[2-(2,6-dimethylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

5-[2-(2,6-dimethylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 20896324) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 5-[2-(2,6-dimethylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name5-[2-(2,6-dimethylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID20896324
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name5-[2-(2,6-dimethylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCc1cccc(C)c1OCCN1C(=O)C(C)CNc2ccccc21
InChIInChI=1S/C20H24N2O2/c1-14-7-6-8-15(2)19(14)24-12-11-22-18-10-5-4-9-17(18)21-13-16(3)20(22)23/h4-10,16,21H,11-13H2,1-3H3
InChIKeyQPQCTYQVNNJHNN-UHFFFAOYSA-N
XLogP3.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,6-dimethylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of 5-[2-(2,6-dimethylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one (CID 20896324) is 5-[2-(2,6-dimethylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 5-[2-(2,6-dimethylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for 5-[2-(2,6-dimethylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one is Cc1cccc(C)c1OCCN1C(=O)C(C)CNc2ccccc21.
What is the InChIKey of 5-[2-(2,6-dimethylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is QPQCTYQVNNJHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-14-7-6-8-15(2)19(14)24-12-11-22-18-10-5-4-9-17(18)21-13-16(3)20(22)23/h4-10,16,21H,11-13H2,1-3H3.
What are the key properties of 5-[2-(2,6-dimethylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
5-[2-(2,6-dimethylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 324.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,6-dimethylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 20896324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).