(E)-4-morpholin-4-yl-N-[5-[3-(1-oxopropan-2-yl)phenyl]-2-pyridinyl]but-2-enamide

C22H25N3O3 — CID 145196968

IUPAC(E)-4-morpholin-4-yl-N-[5-[3-(1-oxopropan-2-yl)phenyl]-2-pyridinyl]but-2-enamide
SMILESCC(C=O)c1cccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)nc2)c1
InChIInChI=1S/C22H25N3O3/c1-17(16-26)18-4-2-5-19(14-18)20-7-8-21(23-15-20)24-22(27)6-3-9-25-10-12-28-13-11-25/h2-8,14-17H,9-13H2,1H3,(H,23,24,27)/b6-3+
InChIKeyWHCFMDYJUHDVCN-ZZXKWVIFSA-N
MW379.46 g/mol
LogP2.88
Rot. Bonds7

About (E)-4-morpholin-4-yl-N-[5-[3-(1-oxopropan-2-yl)phenyl]-2-pyridinyl]but-2-enamide

(E)-4-morpholin-4-yl-N-[5-[3-(1-oxopropan-2-yl)phenyl]-2-pyridinyl]but-2-enamide (PubChem CID 145196968) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (E)-4-morpholin-4-yl-N-[5-[3-(1-oxopropan-2-yl)phenyl]-2-pyridinyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-morpholin-4-yl-N-[5-[3-(1-oxopropan-2-yl)phenyl]-2-pyridinyl]but-2-enamide
PubChem CID145196968
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(E)-4-morpholin-4-yl-N-[5-[3-(1-oxopropan-2-yl)phenyl]-2-pyridinyl]but-2-enamide
SMILESCC(C=O)c1cccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)nc2)c1
InChIInChI=1S/C22H25N3O3/c1-17(16-26)18-4-2-5-19(14-18)20-7-8-21(23-15-20)24-22(27)6-3-9-25-10-12-28-13-11-25/h2-8,14-17H,9-13H2,1H3,(H,23,24,27)/b6-3+
InChIKeyWHCFMDYJUHDVCN-ZZXKWVIFSA-N
XLogP2.88
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-4-morpholin-4-yl-N-[5-[3-(1-oxopropan-2-yl)phenyl]-2-pyridinyl]but-2-enamide?
The IUPAC name of (E)-4-morpholin-4-yl-N-[5-[3-(1-oxopropan-2-yl)phenyl]-2-pyridinyl]but-2-enamide (CID 145196968) is (E)-4-morpholin-4-yl-N-[5-[3-(1-oxopropan-2-yl)phenyl]-2-pyridinyl]but-2-enamide.
What is the SMILES notation for (E)-4-morpholin-4-yl-N-[5-[3-(1-oxopropan-2-yl)phenyl]-2-pyridinyl]but-2-enamide?
The canonical SMILES for (E)-4-morpholin-4-yl-N-[5-[3-(1-oxopropan-2-yl)phenyl]-2-pyridinyl]but-2-enamide is CC(C=O)c1cccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)nc2)c1.
What is the InChIKey of (E)-4-morpholin-4-yl-N-[5-[3-(1-oxopropan-2-yl)phenyl]-2-pyridinyl]but-2-enamide?
The InChIKey is WHCFMDYJUHDVCN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-17(16-26)18-4-2-5-19(14-18)20-7-8-21(23-15-20)24-22(27)6-3-9-25-10-12-28-13-11-25/h2-8,14-17H,9-13H2,1H3,(H,23,24,27)/b6-3+.
What are the key properties of (E)-4-morpholin-4-yl-N-[5-[3-(1-oxopropan-2-yl)phenyl]-2-pyridinyl]but-2-enamide?
(E)-4-morpholin-4-yl-N-[5-[3-(1-oxopropan-2-yl)phenyl]-2-pyridinyl]but-2-enamide has a molecular weight of 379.46 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-morpholin-4-yl-N-[5-[3-(1-oxopropan-2-yl)phenyl]-2-pyridinyl]but-2-enamide is sourced from PubChem (CID 145196968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).