3,3-dimethyl-1-pentan-2-yl-4H-1,4-benzodiazepine-2,5-dione

C16H22N2O2 — CID 107888990

IUPAC3,3-dimethyl-1-pentan-2-yl-4H-1,4-benzodiazepine-2,5-dione
SMILESCCCC(C)N1C(=O)C(C)(C)NC(=O)c2ccccc21
InChIInChI=1S/C16H22N2O2/c1-5-8-11(2)18-13-10-7-6-9-12(13)14(19)17-16(3,4)15(18)20/h6-7,9-11H,5,8H2,1-4H3,(H,17,19)
InChIKeyBFBPLAMVTYMNEY-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.73
Rot. Bonds3

About 3,3-dimethyl-1-pentan-2-yl-4H-1,4-benzodiazepine-2,5-dione

3,3-dimethyl-1-pentan-2-yl-4H-1,4-benzodiazepine-2,5-dione (PubChem CID 107888990) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3,3-dimethyl-1-pentan-2-yl-4H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-pentan-2-yl-4H-1,4-benzodiazepine-2,5-dione
PubChem CID107888990
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3,3-dimethyl-1-pentan-2-yl-4H-1,4-benzodiazepine-2,5-dione
SMILESCCCC(C)N1C(=O)C(C)(C)NC(=O)c2ccccc21
InChIInChI=1S/C16H22N2O2/c1-5-8-11(2)18-13-10-7-6-9-12(13)14(19)17-16(3,4)15(18)20/h6-7,9-11H,5,8H2,1-4H3,(H,17,19)
InChIKeyBFBPLAMVTYMNEY-UHFFFAOYSA-N
XLogP2.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2R)-pentan-2-yl]isoindole-1,3-dione
CID 10512957
1-cyclopentyl-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione
CID 82937150
1-(4-methoxybutyl)-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione
CID 104650470
1-butan-2-yl-3-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79908541
1-butan-2-yl-3-ethyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79907697
1,2,2-triethyl-3H-quinazolin-4-one
CID 126962530
1-ethylspiro[4H-1,4-benzodiazepine-3,1'-cyclopentane]-2,5-dione
CID 79910659
1,1'-dimethylspiro[3H-quinazoline-2,2'-indole]-3',4-dione
CID 12582826
5-methoxy-3,3-dimethyl-1-propan-2-yl-4H-quinoxalin-2-one
CID 115094901
4-amino-2-pentan-2-ylisoindole-1,3-dione
CID 22492374
3-methyl-1-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79910927
3-butan-2-yl-2,2-dimethyl-1H-quinazolin-4-one
CID 54779141

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-pentan-2-yl-4H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3,3-dimethyl-1-pentan-2-yl-4H-1,4-benzodiazepine-2,5-dione (CID 107888990) is 3,3-dimethyl-1-pentan-2-yl-4H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-1-pentan-2-yl-4H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3,3-dimethyl-1-pentan-2-yl-4H-1,4-benzodiazepine-2,5-dione is CCCC(C)N1C(=O)C(C)(C)NC(=O)c2ccccc21.
What is the InChIKey of 3,3-dimethyl-1-pentan-2-yl-4H-1,4-benzodiazepine-2,5-dione?
The InChIKey is BFBPLAMVTYMNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-5-8-11(2)18-13-10-7-6-9-12(13)14(19)17-16(3,4)15(18)20/h6-7,9-11H,5,8H2,1-4H3,(H,17,19).
What are the key properties of 3,3-dimethyl-1-pentan-2-yl-4H-1,4-benzodiazepine-2,5-dione?
3,3-dimethyl-1-pentan-2-yl-4H-1,4-benzodiazepine-2,5-dione has a molecular weight of 274.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-pentan-2-yl-4H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 107888990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).