1-(4-chlorophenyl)-3-(4-morpholin-4-ylanilino)but-2-en-1-one

C20H21ClN2O2 — CID 2953290

IUPAC1-(4-chlorophenyl)-3-(4-morpholin-4-ylanilino)but-2-en-1-one
SMILESCC(=CC(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H21ClN2O2/c1-15(14-20(24)16-2-4-17(21)5-3-16)22-18-6-8-19(9-7-18)23-10-12-25-13-11-23/h2-9,14,22H,10-13H2,1H3
InChIKeyUOLFMAZZLSIHFB-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.38
Rot. Bonds5

About 1-(4-chlorophenyl)-3-(4-morpholin-4-ylanilino)but-2-en-1-one

1-(4-chlorophenyl)-3-(4-morpholin-4-ylanilino)but-2-en-1-one (PubChem CID 2953290) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-morpholin-4-ylanilino)but-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-morpholin-4-ylanilino)but-2-en-1-one
PubChem CID2953290
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name1-(4-chlorophenyl)-3-(4-morpholin-4-ylanilino)but-2-en-1-one
SMILESCC(=CC(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H21ClN2O2/c1-15(14-20(24)16-2-4-17(21)5-3-16)22-18-6-8-19(9-7-18)23-10-12-25-13-11-23/h2-9,14,22H,10-13H2,1H3
InChIKeyUOLFMAZZLSIHFB-UHFFFAOYSA-N
XLogP4.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(4-morpholin-4-ylphenyl)but-2-en-1-one
CID 146007688
3-methyl-N-(4-morpholin-4-ylphenyl)but-2-enamide
CID 731852
(E)-1-(4-chlorophenyl)-3-morpholin-4-ylbut-2-en-1-one
CID 2290884
3-(4-chlorophenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 878244
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
4-acetyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 803418
N-(4-chlorophenyl)-3-(morpholin-4-ylamino)but-2-enamide
CID 171316160
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 2994878
1-(4-acetylphenyl)-3-(4-morpholin-4-ylphenyl)thiourea chloride
CID 53351041
N-(4-chlorophenyl)-3-(4-morpholin-4-ylphenyl)propanamide
CID 110650035
1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one
CID 799424
(Z)-1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92903828

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-morpholin-4-ylanilino)but-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-morpholin-4-ylanilino)but-2-en-1-one (CID 2953290) is 1-(4-chlorophenyl)-3-(4-morpholin-4-ylanilino)but-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-morpholin-4-ylanilino)but-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-morpholin-4-ylanilino)but-2-en-1-one is CC(=CC(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-morpholin-4-ylanilino)but-2-en-1-one?
The InChIKey is UOLFMAZZLSIHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-15(14-20(24)16-2-4-17(21)5-3-16)22-18-6-8-19(9-7-18)23-10-12-25-13-11-23/h2-9,14,22H,10-13H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-(4-morpholin-4-ylanilino)but-2-en-1-one?
1-(4-chlorophenyl)-3-(4-morpholin-4-ylanilino)but-2-en-1-one has a molecular weight of 356.85 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-morpholin-4-ylanilino)but-2-en-1-one is sourced from PubChem (CID 2953290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).