(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile

C18H23N3O3 — CID 108830836

IUPAC(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile
SMILESCCOc1ccccc1N/C=C(/C#N)C(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C18H23N3O3/c1-4-23-17-8-6-5-7-16(17)20-10-15(9-19)18(22)21-11-13(2)24-14(3)12-21/h5-8,10,13-14,20H,4,11-12H2,1-3H3/b15-10-
InChIKeySAHPHJOZDQWAJF-GDNBJRDFSA-N
MW329.40 g/mol
LogP2.54
Rot. Bonds5

About (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile

(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile (PubChem CID 108830836) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile
PubChem CID108830836
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile
SMILESCCOc1ccccc1N/C=C(/C#N)C(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C18H23N3O3/c1-4-23-17-8-6-5-7-16(17)20-10-15(9-19)18(22)21-11-13(2)24-14(3)12-21/h5-8,10,13-14,20H,4,11-12H2,1-3H3/b15-10-
InChIKeySAHPHJOZDQWAJF-GDNBJRDFSA-N
XLogP2.54
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.54
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 (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile (CID 108830836) is (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile is CCOc1ccccc1N/C=C(/C#N)C(=O)N1CC(C)OC(C)C1.
What is the InChIKey of (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile?
The InChIKey is SAHPHJOZDQWAJF-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-4-23-17-8-6-5-7-16(17)20-10-15(9-19)18(22)21-11-13(2)24-14(3)12-21/h5-8,10,13-14,20H,4,11-12H2,1-3H3/b15-10-.
What are the key properties of (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile?
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile has a molecular weight of 329.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile is sourced from PubChem (CID 108830836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).