2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile

C18H19N3O4 — CID 1075423

IUPAC2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile
SMILESCCOc1cc(C=C(C#N)C#N)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C18H19N3O4/c1-2-24-17-10-14(9-15(11-19)12-20)3-4-16(17)25-13-18(22)21-5-7-23-8-6-21/h3-4,9-10H,2,5-8,13H2,1H3
InChIKeyACJPCSCNLVBZHA-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.75
Rot. Bonds6

About 2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile

2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile (PubChem CID 1075423) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile
PubChem CID1075423
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile
SMILESCCOc1cc(C=C(C#N)C#N)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C18H19N3O4/c1-2-24-17-10-14(9-15(11-19)12-20)3-4-16(17)25-13-18(22)21-5-7-23-8-6-21/h3-4,9-10H,2,5-8,13H2,1H3
InChIKeyACJPCSCNLVBZHA-UHFFFAOYSA-N
XLogP1.75
TPSA95.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 7276228
3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4796403
2-[2-ethoxy-4-[(E)-hydroxyiminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 91689789
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126025111
2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile
CID 39973899
(E)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-(2-methoxyphenyl)prop-2-enamide
CID 6049053
3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 5169130
cyanomethyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 7969980
2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 2688413
2-[2-ethoxy-4-[(E)-2-nitroethenyl]phenoxy]-1-morpholin-4-ylethanone
CID 954014
(E)-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 6061686
2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile
CID 50884372

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile (CID 1075423) is 2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile is CCOc1cc(C=C(C#N)C#N)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of 2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile?
The InChIKey is ACJPCSCNLVBZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-2-24-17-10-14(9-15(11-19)12-20)3-4-16(17)25-13-18(22)21-5-7-23-8-6-21/h3-4,9-10H,2,5-8,13H2,1H3.
What are the key properties of 2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile?
2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile has a molecular weight of 341.37 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 1075423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).