(3E,4E)-3-(2-aminoethylidene)-1-(2-methylpropyl)-4-prop-2-enylidenepyrrolidine-2,5-dione

C13H18N2O2 — CID 89074093

IUPAC(3E,4E)-3-(2-aminoethylidene)-1-(2-methylpropyl)-4-prop-2-enylidenepyrrolidine-2,5-dione
SMILESC=C/C=C1/C(=O)N(CC(C)C)C(=O)/C1=C/CN
InChIInChI=1S/C13H18N2O2/c1-4-5-10-11(6-7-14)13(17)15(12(10)16)8-9(2)3/h4-6,9H,1,7-8,14H2,2-3H3/b10-5+,11-6+
InChIKeyNFIUDZQIDJLLQG-YOYBCKCWSA-N
MW234.30 g/mol
LogP1.01
Rot. Bonds4

About (3E,4E)-3-(2-aminoethylidene)-1-(2-methylpropyl)-4-prop-2-enylidenepyrrolidine-2,5-dione

(3E,4E)-3-(2-aminoethylidene)-1-(2-methylpropyl)-4-prop-2-enylidenepyrrolidine-2,5-dione (PubChem CID 89074093) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (3E,4E)-3-(2-aminoethylidene)-1-(2-methylpropyl)-4-prop-2-enylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E,4E)-3-(2-aminoethylidene)-1-(2-methylpropyl)-4-prop-2-enylidenepyrrolidine-2,5-dione
PubChem CID89074093
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(3E,4E)-3-(2-aminoethylidene)-1-(2-methylpropyl)-4-prop-2-enylidenepyrrolidine-2,5-dione
SMILESC=C/C=C1/C(=O)N(CC(C)C)C(=O)/C1=C/CN
InChIInChI=1S/C13H18N2O2/c1-4-5-10-11(6-7-14)13(17)15(12(10)16)8-9(2)3/h4-6,9H,1,7-8,14H2,2-3H3/b10-5+,11-6+
InChIKeyNFIUDZQIDJLLQG-YOYBCKCWSA-N
XLogP1.01
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4E)-3-(2-aminoethylidene)-1-(2-methylpropyl)-4-prop-2-enylidenepyrrolidine-2,5-dione?
The IUPAC name of (3E,4E)-3-(2-aminoethylidene)-1-(2-methylpropyl)-4-prop-2-enylidenepyrrolidine-2,5-dione (CID 89074093) is (3E,4E)-3-(2-aminoethylidene)-1-(2-methylpropyl)-4-prop-2-enylidenepyrrolidine-2,5-dione.
What is the SMILES notation for (3E,4E)-3-(2-aminoethylidene)-1-(2-methylpropyl)-4-prop-2-enylidenepyrrolidine-2,5-dione?
The canonical SMILES for (3E,4E)-3-(2-aminoethylidene)-1-(2-methylpropyl)-4-prop-2-enylidenepyrrolidine-2,5-dione is C=C/C=C1/C(=O)N(CC(C)C)C(=O)/C1=C/CN.
What is the InChIKey of (3E,4E)-3-(2-aminoethylidene)-1-(2-methylpropyl)-4-prop-2-enylidenepyrrolidine-2,5-dione?
The InChIKey is NFIUDZQIDJLLQG-YOYBCKCWSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-4-5-10-11(6-7-14)13(17)15(12(10)16)8-9(2)3/h4-6,9H,1,7-8,14H2,2-3H3/b10-5+,11-6+.
What are the key properties of (3E,4E)-3-(2-aminoethylidene)-1-(2-methylpropyl)-4-prop-2-enylidenepyrrolidine-2,5-dione?
(3E,4E)-3-(2-aminoethylidene)-1-(2-methylpropyl)-4-prop-2-enylidenepyrrolidine-2,5-dione has a molecular weight of 234.30 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-3-(2-aminoethylidene)-1-(2-methylpropyl)-4-prop-2-enylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 89074093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).