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

C19H22N2O — CID 20896312

IUPAC5-[(2,5-dimethylphenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCc1ccc(C)c(CN2C(=O)C(C)CNc3ccccc32)c1
InChIInChI=1S/C19H22N2O/c1-13-8-9-14(2)16(10-13)12-21-18-7-5-4-6-17(18)20-11-15(3)19(21)22/h4-10,15,20H,11-12H2,1-3H3
InChIKeyDTKDDPOYXGTGIF-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.90
Rot. Bonds2

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

5-[(2,5-dimethylphenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 20896312) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name5-[(2,5-dimethylphenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID20896312
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name5-[(2,5-dimethylphenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCc1ccc(C)c(CN2C(=O)C(C)CNc3ccccc32)c1
InChIInChI=1S/C19H22N2O/c1-13-8-9-14(2)16(10-13)12-21-18-7-5-4-6-17(18)20-11-15(3)19(21)22/h4-10,15,20H,11-12H2,1-3H3
InChIKeyDTKDDPOYXGTGIF-UHFFFAOYSA-N
XLogP3.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one (CID 20896312) is 5-[(2,5-dimethylphenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 5-[(2,5-dimethylphenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for 5-[(2,5-dimethylphenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one is Cc1ccc(C)c(CN2C(=O)C(C)CNc3ccccc32)c1.
What is the InChIKey of 5-[(2,5-dimethylphenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is DTKDDPOYXGTGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c1-13-8-9-14(2)16(10-13)12-21-18-7-5-4-6-17(18)20-11-15(3)19(21)22/h4-10,15,20H,11-12H2,1-3H3.
What are the key properties of 5-[(2,5-dimethylphenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
5-[(2,5-dimethylphenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 294.40 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 20896312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).