diethyl 2-[(2,2,4-trimethyl-3H-1,5-benzodiazepin-1-yl)methylidene]propanedioate

C20H26N2O4 — CID 139216840

IUPACdiethyl 2-[(2,2,4-trimethyl-3H-1,5-benzodiazepin-1-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=CN1c2ccccc2N=C(C)CC1(C)C)C(=O)OCC
InChIInChI=1S/C20H26N2O4/c1-6-25-18(23)15(19(24)26-7-2)13-22-17-11-9-8-10-16(17)21-14(3)12-20(22,4)5/h8-11,13H,6-7,12H2,1-5H3
InChIKeyQJJYQBAGPLEMJM-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.78
Rot. Bonds5

About diethyl 2-[(2,2,4-trimethyl-3H-1,5-benzodiazepin-1-yl)methylidene]propanedioate

diethyl 2-[(2,2,4-trimethyl-3H-1,5-benzodiazepin-1-yl)methylidene]propanedioate (PubChem CID 139216840) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is diethyl 2-[(2,2,4-trimethyl-3H-1,5-benzodiazepin-1-yl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2,2,4-trimethyl-3H-1,5-benzodiazepin-1-yl)methylidene]propanedioate
PubChem CID139216840
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namediethyl 2-[(2,2,4-trimethyl-3H-1,5-benzodiazepin-1-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=CN1c2ccccc2N=C(C)CC1(C)C)C(=O)OCC
InChIInChI=1S/C20H26N2O4/c1-6-25-18(23)15(19(24)26-7-2)13-22-17-11-9-8-10-16(17)21-14(3)12-20(22,4)5/h8-11,13H,6-7,12H2,1-5H3
InChIKeyQJJYQBAGPLEMJM-UHFFFAOYSA-N
XLogP3.78
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2,2,4-trimethyl-3H-1,5-benzodiazepin-1-yl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(2,2,4-trimethyl-3H-1,5-benzodiazepin-1-yl)methylidene]propanedioate (CID 139216840) is diethyl 2-[(2,2,4-trimethyl-3H-1,5-benzodiazepin-1-yl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2,2,4-trimethyl-3H-1,5-benzodiazepin-1-yl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2,2,4-trimethyl-3H-1,5-benzodiazepin-1-yl)methylidene]propanedioate is CCOC(=O)C(=CN1c2ccccc2N=C(C)CC1(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2,2,4-trimethyl-3H-1,5-benzodiazepin-1-yl)methylidene]propanedioate?
The InChIKey is QJJYQBAGPLEMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-6-25-18(23)15(19(24)26-7-2)13-22-17-11-9-8-10-16(17)21-14(3)12-20(22,4)5/h8-11,13H,6-7,12H2,1-5H3.
What are the key properties of diethyl 2-[(2,2,4-trimethyl-3H-1,5-benzodiazepin-1-yl)methylidene]propanedioate?
diethyl 2-[(2,2,4-trimethyl-3H-1,5-benzodiazepin-1-yl)methylidene]propanedioate has a molecular weight of 358.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2,2,4-trimethyl-3H-1,5-benzodiazepin-1-yl)methylidene]propanedioate is sourced from PubChem (CID 139216840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).