5-butyl-3,3-dimethyl-1,2-dihydro-1,5-benzodiazepin-4-one

C15H22N2O — CID 117015905

IUPAC5-butyl-3,3-dimethyl-1,2-dihydro-1,5-benzodiazepin-4-one
SMILESCCCCN1C(=O)C(C)(C)CNc2ccccc21
InChIInChI=1S/C15H22N2O/c1-4-5-10-17-13-9-7-6-8-12(13)16-11-15(2,3)14(17)18/h6-9,16H,4-5,10-11H2,1-3H3
InChIKeyFZKBTDUFENZQPA-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.27
Rot. Bonds3

About 5-butyl-3,3-dimethyl-1,2-dihydro-1,5-benzodiazepin-4-one

5-butyl-3,3-dimethyl-1,2-dihydro-1,5-benzodiazepin-4-one (PubChem CID 117015905) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 5-butyl-3,3-dimethyl-1,2-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name5-butyl-3,3-dimethyl-1,2-dihydro-1,5-benzodiazepin-4-one
PubChem CID117015905
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name5-butyl-3,3-dimethyl-1,2-dihydro-1,5-benzodiazepin-4-one
SMILESCCCCN1C(=O)C(C)(C)CNc2ccccc21
InChIInChI=1S/C15H22N2O/c1-4-5-10-17-13-9-7-6-8-12(13)16-11-15(2,3)14(17)18/h6-9,16H,4-5,10-11H2,1-3H3
InChIKeyFZKBTDUFENZQPA-UHFFFAOYSA-N
XLogP3.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3,3-dimethyl-1,2-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of 5-butyl-3,3-dimethyl-1,2-dihydro-1,5-benzodiazepin-4-one (CID 117015905) is 5-butyl-3,3-dimethyl-1,2-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 5-butyl-3,3-dimethyl-1,2-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 5-butyl-3,3-dimethyl-1,2-dihydro-1,5-benzodiazepin-4-one is CCCCN1C(=O)C(C)(C)CNc2ccccc21.
What is the InChIKey of 5-butyl-3,3-dimethyl-1,2-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is FZKBTDUFENZQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-4-5-10-17-13-9-7-6-8-12(13)16-11-15(2,3)14(17)18/h6-9,16H,4-5,10-11H2,1-3H3.
What are the key properties of 5-butyl-3,3-dimethyl-1,2-dihydro-1,5-benzodiazepin-4-one?
5-butyl-3,3-dimethyl-1,2-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 246.35 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3,3-dimethyl-1,2-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 117015905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).