1-(4-ethylphenyl)-3-(4-morpholin-4-ylanilino)prop-2-en-1-one

C21H24N2O2 — CID 4006054

IUPAC1-(4-ethylphenyl)-3-(4-morpholin-4-ylanilino)prop-2-en-1-one
SMILESCCc1ccc(C(=O)C=CNc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H24N2O2/c1-2-17-3-5-18(6-4-17)21(24)11-12-22-19-7-9-20(10-8-19)23-13-15-25-16-14-23/h3-12,22H,2,13-16H2,1H3
InChIKeyLIXJNIHLADXOTN-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.89
Rot. Bonds6

About 1-(4-ethylphenyl)-3-(4-morpholin-4-ylanilino)prop-2-en-1-one

1-(4-ethylphenyl)-3-(4-morpholin-4-ylanilino)prop-2-en-1-one (PubChem CID 4006054) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-(4-morpholin-4-ylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-(4-morpholin-4-ylanilino)prop-2-en-1-one
PubChem CID4006054
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name1-(4-ethylphenyl)-3-(4-morpholin-4-ylanilino)prop-2-en-1-one
SMILESCCc1ccc(C(=O)C=CNc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H24N2O2/c1-2-17-3-5-18(6-4-17)21(24)11-12-22-19-7-9-20(10-8-19)23-13-15-25-16-14-23/h3-12,22H,2,13-16H2,1H3
InChIKeyLIXJNIHLADXOTN-UHFFFAOYSA-N
XLogP3.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.89
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

4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 890469
4-(4-ethylphenyl)morpholine
CID 20576442
1-(4-morpholin-4-ylphenyl)-3-[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 171481806
3-methyl-1-(4-morpholin-4-ylphenyl)but-2-en-1-one
CID 146007688
methyl 4-[[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 3978163
N-(4-ethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282362
1-(4-chlorophenyl)-3-(4-morpholin-4-ylanilino)but-2-en-1-one
CID 2953290
ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate
CID 8811247
4-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]benzaldehyde
CID 6079708
N-(4-morpholin-4-ylphenyl)pentanamide
CID 2765048
N-[4-[(4-ethylphenyl)carbamoyl]phenyl]morpholine-4-carboxamide
CID 110178513
N-[4-(cyclopropanecarbonyl)phenyl]-2-(4-morpholin-4-ylphenyl)acetamide
CID 110612773

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-(4-morpholin-4-ylanilino)prop-2-en-1-one?
The IUPAC name of 1-(4-ethylphenyl)-3-(4-morpholin-4-ylanilino)prop-2-en-1-one (CID 4006054) is 1-(4-ethylphenyl)-3-(4-morpholin-4-ylanilino)prop-2-en-1-one.
What is the SMILES notation for 1-(4-ethylphenyl)-3-(4-morpholin-4-ylanilino)prop-2-en-1-one?
The canonical SMILES for 1-(4-ethylphenyl)-3-(4-morpholin-4-ylanilino)prop-2-en-1-one is CCc1ccc(C(=O)C=CNc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-(4-morpholin-4-ylanilino)prop-2-en-1-one?
The InChIKey is LIXJNIHLADXOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-2-17-3-5-18(6-4-17)21(24)11-12-22-19-7-9-20(10-8-19)23-13-15-25-16-14-23/h3-12,22H,2,13-16H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-3-(4-morpholin-4-ylanilino)prop-2-en-1-one?
1-(4-ethylphenyl)-3-(4-morpholin-4-ylanilino)prop-2-en-1-one has a molecular weight of 336.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-(4-morpholin-4-ylanilino)prop-2-en-1-one is sourced from PubChem (CID 4006054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).