ethyl 3-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)propanoate

C19H26N2O4 — CID 66961176

IUPACethyl 3-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2CC
InChIInChI=1S/C19H26N2O4/c1-6-21-14-10-8-13(9-11-16(22)25-7-2)12-15(14)20(5)17(23)19(3,4)18(21)24/h8,10,12H,6-7,9,11H2,1-5H3
InChIKeyARKOTAXPUWBIOI-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.54
Rot. Bonds5

About ethyl 3-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)propanoate

ethyl 3-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)propanoate (PubChem CID 66961176) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 3-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)propanoate
PubChem CID66961176
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nameethyl 3-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2CC
InChIInChI=1S/C19H26N2O4/c1-6-21-14-10-8-13(9-11-16(22)25-7-2)12-15(14)20(5)17(23)19(3,4)18(21)24/h8,10,12H,6-7,9,11H2,1-5H3
InChIKeyARKOTAXPUWBIOI-UHFFFAOYSA-N
XLogP2.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
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 ethyl 3-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)propanoate?
The IUPAC name of ethyl 3-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)propanoate (CID 66961176) is ethyl 3-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)propanoate.
What is the SMILES notation for ethyl 3-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)propanoate?
The canonical SMILES for ethyl 3-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)propanoate is CCOC(=O)CCc1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2CC.
What is the InChIKey of ethyl 3-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)propanoate?
The InChIKey is ARKOTAXPUWBIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-6-21-14-10-8-13(9-11-16(22)25-7-2)12-15(14)20(5)17(23)19(3,4)18(21)24/h8,10,12H,6-7,9,11H2,1-5H3.
What are the key properties of ethyl 3-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)propanoate?
ethyl 3-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)propanoate has a molecular weight of 346.43 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)propanoate is sourced from PubChem (CID 66961176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).