3,3-dimethyl-5-(3-methylbutyl)-1,2-dihydro-1,5-benzodiazepin-4-one

C16H24N2O — CID 117015913

IUPAC3,3-dimethyl-5-(3-methylbutyl)-1,2-dihydro-1,5-benzodiazepin-4-one
SMILESCC(C)CCN1C(=O)C(C)(C)CNc2ccccc21
InChIInChI=1S/C16H24N2O/c1-12(2)9-10-18-14-8-6-5-7-13(14)17-11-16(3,4)15(18)19/h5-8,12,17H,9-11H2,1-4H3
InChIKeyYBTGOXPBAUIKOQ-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.52
Rot. Bonds3

About 3,3-dimethyl-5-(3-methylbutyl)-1,2-dihydro-1,5-benzodiazepin-4-one

3,3-dimethyl-5-(3-methylbutyl)-1,2-dihydro-1,5-benzodiazepin-4-one (PubChem CID 117015913) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 3,3-dimethyl-5-(3-methylbutyl)-1,2-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name3,3-dimethyl-5-(3-methylbutyl)-1,2-dihydro-1,5-benzodiazepin-4-one
PubChem CID117015913
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name3,3-dimethyl-5-(3-methylbutyl)-1,2-dihydro-1,5-benzodiazepin-4-one
SMILESCC(C)CCN1C(=O)C(C)(C)CNc2ccccc21
InChIInChI=1S/C16H24N2O/c1-12(2)9-10-18-14-8-6-5-7-13(14)17-11-16(3,4)15(18)19/h5-8,12,17H,9-11H2,1-4H3
InChIKeyYBTGOXPBAUIKOQ-UHFFFAOYSA-N
XLogP3.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-butyl-3,3-dimethyl-1,2-dihydro-1,5-benzodiazepin-4-one
CID 117015905
2-methyl-5-(3-methylbutyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 20896301
5,5-dimethyl-3-(2-phenylethyl)-1,3-diazinane-2,4-dione
CID 167969844
1'-(3-methylbutyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione
CID 24752578
6,7-difluoro-3,3-dimethyl-1-(3-methylbutyl)-4H-quinoxalin-2-one
CID 82157550
7-bromo-1-(3-methylbutyl)-3,4-dihydroquinoxalin-2-one
CID 117006307
3,3-dimethyl-1-(2-pyrrolidin-1-ylethyl)-4H-quinoxalin-2-one
CID 82157117
6,6-dimethyl-8-(3-methylbutyl)-5H-[1,3]dioxolo[4,5-g]quinoxalin-7-one
CID 82157901
1-(3-methylbutyl)-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79909583
1-(4-methylpentyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 83169240
1'-(3-methylbutyl)spiro[1H-indole-3,3'-azetidine]-2-one
CID 134791223
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide
CID 40957546

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(3-methylbutyl)-1,2-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of 3,3-dimethyl-5-(3-methylbutyl)-1,2-dihydro-1,5-benzodiazepin-4-one (CID 117015913) is 3,3-dimethyl-5-(3-methylbutyl)-1,2-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 3,3-dimethyl-5-(3-methylbutyl)-1,2-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 3,3-dimethyl-5-(3-methylbutyl)-1,2-dihydro-1,5-benzodiazepin-4-one is CC(C)CCN1C(=O)C(C)(C)CNc2ccccc21.
What is the InChIKey of 3,3-dimethyl-5-(3-methylbutyl)-1,2-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is YBTGOXPBAUIKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-12(2)9-10-18-14-8-6-5-7-13(14)17-11-16(3,4)15(18)19/h5-8,12,17H,9-11H2,1-4H3.
What are the key properties of 3,3-dimethyl-5-(3-methylbutyl)-1,2-dihydro-1,5-benzodiazepin-4-one?
3,3-dimethyl-5-(3-methylbutyl)-1,2-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 260.38 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(3-methylbutyl)-1,2-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 117015913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).