7-(2-aminoethoxy)-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

C16H23N3O3 — CID 68674356

IUPAC7-(2-aminoethoxy)-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCN)ccc21
InChIInChI=1S/C16H23N3O3/c1-5-19-12-7-6-11(22-9-8-17)10-13(12)18(4)14(20)16(2,3)15(19)21/h6-7,10H,5,8-9,17H2,1-4H3
InChIKeyWWCOHAXNNDUYEE-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.38
Rot. Bonds4

About 7-(2-aminoethoxy)-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

7-(2-aminoethoxy)-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 68674356) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 7-(2-aminoethoxy)-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-(2-aminoethoxy)-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
PubChem CID68674356
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name7-(2-aminoethoxy)-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCN)ccc21
InChIInChI=1S/C16H23N3O3/c1-5-19-12-7-6-11(22-9-8-17)10-13(12)18(4)14(20)16(2,3)15(19)21/h6-7,10H,5,8-9,17H2,1-4H3
InChIKeyWWCOHAXNNDUYEE-UHFFFAOYSA-N
XLogP1.38
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-(2-aminoethoxy)-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-(2-aminoethoxy)-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 68674356) is 7-(2-aminoethoxy)-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-(2-aminoethoxy)-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-(2-aminoethoxy)-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCN)ccc21.
What is the InChIKey of 7-(2-aminoethoxy)-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is WWCOHAXNNDUYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-5-19-12-7-6-11(22-9-8-17)10-13(12)18(4)14(20)16(2,3)15(19)21/h6-7,10H,5,8-9,17H2,1-4H3.
What are the key properties of 7-(2-aminoethoxy)-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
7-(2-aminoethoxy)-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 305.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoethoxy)-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 68674356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).