(E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide

C17H21N3O2 — CID 7939296

IUPAC(E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C17H21N3O2/c1-13(2)19-17(21)15(12-18)11-14-3-5-16(6-4-14)20-7-9-22-10-8-20/h3-6,11,13H,7-10H2,1-2H3,(H,19,21)/b15-11+
InChIKeyDMAUFOTYJOOVHI-RVDMUPIBSA-N
MW299.37 g/mol
LogP1.95
Rot. Bonds4

About (E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide

(E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide (PubChem CID 7939296) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide
PubChem CID7939296
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C17H21N3O2/c1-13(2)19-17(21)15(12-18)11-14-3-5-16(6-4-14)20-7-9-22-10-8-20/h3-6,11,13H,7-10H2,1-2H3,(H,19,21)/b15-11+
InChIKeyDMAUFOTYJOOVHI-RVDMUPIBSA-N
XLogP1.95
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
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)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7824488
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 51109586
(E)-N-(4-chlorophenyl)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 2387031
(E)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-phenylprop-2-enamide
CID 2238856
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7939516
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 124656174
(Z)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 2121496
butan-1-ol;(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane;propane
CID 145041551
ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048
(Z)-2-cyano-3-(2-morpholin-4-ylanilino)-N-propan-2-ylprop-2-enamide
CID 108829670
(Z)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2414857

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide (CID 7939296) is (E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide?
The InChIKey is DMAUFOTYJOOVHI-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13(2)19-17(21)15(12-18)11-14-3-5-16(6-4-14)20-7-9-22-10-8-20/h3-6,11,13H,7-10H2,1-2H3,(H,19,21)/b15-11+.
What are the key properties of (E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide?
(E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide has a molecular weight of 299.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 7939296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).