1-ethyl-7-hydroxy-3,3-dimethyl-5-(2-methylpropyl)-1,5-benzodiazepine-2,4-dione

C17H24N2O3 — CID 50943222

IUPAC1-ethyl-7-hydroxy-3,3-dimethyl-5-(2-methylpropyl)-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(CC(C)C)c2cc(O)ccc21
InChIInChI=1S/C17H24N2O3/c1-6-18-13-8-7-12(20)9-14(13)19(10-11(2)3)16(22)17(4,5)15(18)21/h7-9,11,20H,6,10H2,1-5H3
InChIKeyRZJNCGQKWOAFEB-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.77
Rot. Bonds3

About 1-ethyl-7-hydroxy-3,3-dimethyl-5-(2-methylpropyl)-1,5-benzodiazepine-2,4-dione

1-ethyl-7-hydroxy-3,3-dimethyl-5-(2-methylpropyl)-1,5-benzodiazepine-2,4-dione (PubChem CID 50943222) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-ethyl-7-hydroxy-3,3-dimethyl-5-(2-methylpropyl)-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-7-hydroxy-3,3-dimethyl-5-(2-methylpropyl)-1,5-benzodiazepine-2,4-dione
PubChem CID50943222
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-ethyl-7-hydroxy-3,3-dimethyl-5-(2-methylpropyl)-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(CC(C)C)c2cc(O)ccc21
InChIInChI=1S/C17H24N2O3/c1-6-18-13-8-7-12(20)9-14(13)19(10-11(2)3)16(22)17(4,5)15(18)21/h7-9,11,20H,6,10H2,1-5H3
InChIKeyRZJNCGQKWOAFEB-UHFFFAOYSA-N
XLogP2.77
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-hydroxy-3,3-dimethyl-5-(2-methylpropyl)-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-7-hydroxy-3,3-dimethyl-5-(2-methylpropyl)-1,5-benzodiazepine-2,4-dione (CID 50943222) is 1-ethyl-7-hydroxy-3,3-dimethyl-5-(2-methylpropyl)-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-7-hydroxy-3,3-dimethyl-5-(2-methylpropyl)-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-7-hydroxy-3,3-dimethyl-5-(2-methylpropyl)-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(CC(C)C)c2cc(O)ccc21.
What is the InChIKey of 1-ethyl-7-hydroxy-3,3-dimethyl-5-(2-methylpropyl)-1,5-benzodiazepine-2,4-dione?
The InChIKey is RZJNCGQKWOAFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-6-18-13-8-7-12(20)9-14(13)19(10-11(2)3)16(22)17(4,5)15(18)21/h7-9,11,20H,6,10H2,1-5H3.
What are the key properties of 1-ethyl-7-hydroxy-3,3-dimethyl-5-(2-methylpropyl)-1,5-benzodiazepine-2,4-dione?
1-ethyl-7-hydroxy-3,3-dimethyl-5-(2-methylpropyl)-1,5-benzodiazepine-2,4-dione has a molecular weight of 304.39 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-hydroxy-3,3-dimethyl-5-(2-methylpropyl)-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 50943222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).