(E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide

C18H23N3O3 — CID 122682589

IUPAC(E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C(\C)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C18H23N3O3/c1-14(17(13-19)18(22)20-7-10-23-2)15-3-5-16(6-4-15)21-8-11-24-12-9-21/h3-6H,7-12H2,1-2H3,(H,20,22)/b17-14+
InChIKeyUXPFRKUIQOEAFF-SAPNQHFASA-N
MW329.40 g/mol
LogP1.58
Rot. Bonds6

About (E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide

(E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide (PubChem CID 122682589) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide
PubChem CID122682589
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C(\C)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C18H23N3O3/c1-14(17(13-19)18(22)20-7-10-23-2)15-3-5-16(6-4-15)21-8-11-24-12-9-21/h3-6H,7-12H2,1-2H3,(H,20,22)/b17-14+
InChIKeyUXPFRKUIQOEAFF-SAPNQHFASA-N
XLogP1.58
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide
CID 118400939
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(2-methoxyethyl)but-2-enamide;(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-methoxyethyl)but-2-enamide;(E)-2-cyano-3-[4-(dipropylamino)phenyl]-N-(2-methoxyethyl)but-2-enamide;(E)-2-cyano-N-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]but-2-enamide;(E)-2-cyano-N-(2-methoxyethyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide;(E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide;(E)-2-cyano-N-(2-methoxyethyl)-3-(4-piperidin-1-ylphenyl)but-2-enamide
CID 159896924
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7939516
1-(2-methoxyethyl)-3-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]thiourea
CID 7934521
(E)-1-cyano-2-[4-(diethylamino)phenyl]-N-(2-methoxyethyl)prop-1-ene-1-sulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-(2-methoxyethyl)prop-1-ene-1-sulfonamide;(E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(2-methoxyethyl)prop-1-ene-1-sulfonamide;(E)-2-cyano-N-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]but-2-enamide;(E)-2-cyano-N-(2-methoxyethyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide;(E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide;(E)-1-cyano-N-(2-methoxyethyl)-2-(4-morpholin-4-ylphenyl)prop-1-ene-1-sulfonamide;(E)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide
CID 159370637
(E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enamide
CID 130375143
2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide
CID 123511820
(E)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide
CID 122682604
4-[4-[(E)-3-(4-morpholin-4-ylphenyl)but-2-en-2-yl]phenyl]morpholine
CID 15946701
N-[2-(4-methylphenoxy)ethyl]-4-morpholin-4-ylbenzamide
CID 70704015
(E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]but-2-enamide;(E)-1-cyano-N-(2-methoxyethyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide;(E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]but-2-enamide;(E)-1-cyano-N-(2-methoxyethyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide;(E)-2-cyano-N-(2-methoxyethyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide;(E)-1-cyano-N-(2-methoxyethyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]prop-1-ene-1-sulfonamide;molecular hydrogen
CID 167575877
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 2682322

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide (CID 122682589) is (E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide is COCCNC(=O)/C(C#N)=C(\C)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide?
The InChIKey is UXPFRKUIQOEAFF-SAPNQHFASA-N. The full InChI is InChI=1S/C18H23N3O3/c1-14(17(13-19)18(22)20-7-10-23-2)15-3-5-16(6-4-15)21-8-11-24-12-9-21/h3-6H,7-12H2,1-2H3,(H,20,22)/b17-14+.
What are the key properties of (E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide?
(E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide has a molecular weight of 329.40 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide is sourced from PubChem (CID 122682589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).