(E)-2-(morpholine-4-carbonyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enenitrile

C16H19N3O4 — CID 839237

IUPAC(E)-2-(morpholine-4-carbonyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)N1CCOCC1
InChIInChI=1S/C16H19N3O4/c17-12-13(16(20)19-5-9-22-10-6-19)11-14-1-2-15(23-14)18-3-7-21-8-4-18/h1-2,11H,3-10H2/b13-11+
InChIKeyQQBVQRZRZQFWGL-ACCUITESSA-N
MW317.34 g/mol
LogP0.88
Rot. Bonds3

About (E)-2-(morpholine-4-carbonyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enenitrile

(E)-2-(morpholine-4-carbonyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enenitrile (PubChem CID 839237) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is (E)-2-(morpholine-4-carbonyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(morpholine-4-carbonyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enenitrile
PubChem CID839237
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name(E)-2-(morpholine-4-carbonyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)N1CCOCC1
InChIInChI=1S/C16H19N3O4/c17-12-13(16(20)19-5-9-22-10-6-19)11-14-1-2-15(23-14)18-3-7-21-8-4-18/h1-2,11H,3-10H2/b13-11+
InChIKeyQQBVQRZRZQFWGL-ACCUITESSA-N
XLogP0.88
TPSA78.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_furan_B(2)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(morpholine-4-carbonyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(morpholine-4-carbonyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enenitrile (CID 839237) is (E)-2-(morpholine-4-carbonyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(morpholine-4-carbonyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(morpholine-4-carbonyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)N1CCOCC1.
What is the InChIKey of (E)-2-(morpholine-4-carbonyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enenitrile?
The InChIKey is QQBVQRZRZQFWGL-ACCUITESSA-N. The full InChI is InChI=1S/C16H19N3O4/c17-12-13(16(20)19-5-9-22-10-6-19)11-14-1-2-15(23-14)18-3-7-21-8-4-18/h1-2,11H,3-10H2/b13-11+.
What are the key properties of (E)-2-(morpholine-4-carbonyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enenitrile?
(E)-2-(morpholine-4-carbonyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enenitrile has a molecular weight of 317.34 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(morpholine-4-carbonyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enenitrile is sourced from PubChem (CID 839237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).