(E)-N-benzyl-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide

C23H23N3O4 — CID 126163201

IUPAC(E)-N-benzyl-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCC(=O)N2CCOCC2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C23H23N3O4/c24-15-20(23(28)25-16-19-4-2-1-3-5-19)14-18-6-8-21(9-7-18)30-17-22(27)26-10-12-29-13-11-26/h1-9,14H,10-13,16-17H2,(H,25,28)/b20-14+
InChIKeySZTJSSZAYSBTSR-XSFVSMFZSA-N
MW405.45 g/mol
LogP2.15
Rot. Bonds7

About (E)-N-benzyl-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide

(E)-N-benzyl-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide (PubChem CID 126163201) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
PubChem CID126163201
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name(E)-N-benzyl-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCC(=O)N2CCOCC2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C23H23N3O4/c24-15-20(23(28)25-16-19-4-2-1-3-5-19)14-18-6-8-21(9-7-18)30-17-22(27)26-10-12-29-13-11-26/h1-9,14H,10-13,16-17H2,(H,25,28)/b20-14+
InChIKeySZTJSSZAYSBTSR-XSFVSMFZSA-N
XLogP2.15
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-N-benzyl-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide (CID 126163201) is (E)-N-benzyl-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide is N#C/C(=C\c1ccc(OCC(=O)N2CCOCC2)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide?
The InChIKey is SZTJSSZAYSBTSR-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H23N3O4/c24-15-20(23(28)25-16-19-4-2-1-3-5-19)14-18-6-8-21(9-7-18)30-17-22(27)26-10-12-29-13-11-26/h1-9,14H,10-13,16-17H2,(H,25,28)/b20-14+.
What are the key properties of (E)-N-benzyl-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide?
(E)-N-benzyl-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide has a molecular weight of 405.45 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 126163201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).