3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

C18H23N3O2 — CID 4244992

IUPAC3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCCN(CC)c1ccc(C=C(C#N)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H23N3O2/c1-3-20(4-2)17-7-5-15(6-8-17)13-16(14-19)18(22)21-9-11-23-12-10-21/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyUMHYYALFRRRPSW-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.30
Rot. Bonds5

About 3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 4244992) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID4244992
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCCN(CC)c1ccc(C=C(C#N)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H23N3O2/c1-3-20(4-2)17-7-5-15(6-8-17)13-16(14-19)18(22)21-9-11-23-12-10-21/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyUMHYYALFRRRPSW-UHFFFAOYSA-N
XLogP2.30
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 40556389
(Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126249576
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979462
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 3857654
ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 21179251
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol
CID 153371349
(Z)-3-(N-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843698
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226222
2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide
CID 3980372
(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126105725

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 4244992) is 3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is CCN(CC)c1ccc(C=C(C#N)C(=O)N2CCOCC2)cc1.
What is the InChIKey of 3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is UMHYYALFRRRPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-3-20(4-2)17-7-5-15(6-8-17)13-16(14-19)18(22)21-9-11-23-12-10-21/h5-8,13H,3-4,9-12H2,1-2H3.
What are the key properties of 3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 313.40 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 4244992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).