2-benzylidene-3-(methylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one

C22H26N2O2 — CID 151515891

IUPAC2-benzylidene-3-(methylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one
SMILESCNC(C)C(=Cc1ccccc1)C(=O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H26N2O2/c1-17(23-2)21(16-18-6-4-3-5-7-18)22(25)19-8-10-20(11-9-19)24-12-14-26-15-13-24/h3-11,16-17,23H,12-15H2,1-2H3
InChIKeyPTLIXHSDHNZJHC-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.40
Rot. Bonds6

About 2-benzylidene-3-(methylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one

2-benzylidene-3-(methylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one (PubChem CID 151515891) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-benzylidene-3-(methylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one.

Molecular Properties

Compound Name2-benzylidene-3-(methylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one
PubChem CID151515891
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name2-benzylidene-3-(methylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one
SMILESCNC(C)C(=Cc1ccccc1)C(=O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H26N2O2/c1-17(23-2)21(16-18-6-4-3-5-7-18)22(25)19-8-10-20(11-9-19)24-12-14-26-15-13-24/h3-11,16-17,23H,12-15H2,1-2H3
InChIKeyPTLIXHSDHNZJHC-UHFFFAOYSA-N
XLogP3.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-benzylidene-3-(methylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-morpholin-4-ylbenzoyl)benzoic acid
CID 20536938
[benzyl(dimethyl)stannyl]-(4-morpholin-4-ylphenyl)methanone
CID 174435606
(E)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-phenylprop-2-enamide
CID 2238856
2,2-bis(methylamino)-1-(4-morpholin-4-ylphenyl)-4-phenylbutan-1-one
CID 174831575
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
2-(methylamino)-1-[4-(4-methylpiperidin-1-yl)phenyl]propan-1-one
CID 83971788
N-butan-2-yl-4-morpholin-4-ylbenzamide
CID 47147969
(E)-1-(4-chlorophenyl)-2-morpholin-4-yl-3-phenylprop-2-en-1-one
CID 6372943
(2S)-N-(4-morpholin-4-ylphenyl)-2-(4-phenylanilino)propanamide
CID 7509574
3-methyl-1-(4-morpholin-4-ylphenyl)but-2-en-1-one
CID 146007688
3-(4-morpholin-4-ylphenyl)-2-phenylprop-2-enenitrile
CID 892246
(E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide
CID 7939296

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-3-(methylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one?
The IUPAC name of 2-benzylidene-3-(methylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one (CID 151515891) is 2-benzylidene-3-(methylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one.
What is the SMILES notation for 2-benzylidene-3-(methylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one?
The canonical SMILES for 2-benzylidene-3-(methylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one is CNC(C)C(=Cc1ccccc1)C(=O)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-benzylidene-3-(methylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one?
The InChIKey is PTLIXHSDHNZJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-17(23-2)21(16-18-6-4-3-5-7-18)22(25)19-8-10-20(11-9-19)24-12-14-26-15-13-24/h3-11,16-17,23H,12-15H2,1-2H3.
What are the key properties of 2-benzylidene-3-(methylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one?
2-benzylidene-3-(methylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one has a molecular weight of 350.46 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-3-(methylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one is sourced from PubChem (CID 151515891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).