4-(dimethylaminomethylidene)-1-tritylpiperidin-3-one

C27H28N2O — CID 57137764

IUPAC4-(dimethylaminomethylidene)-1-tritylpiperidin-3-one
SMILESCN(C)C=C1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1=O
InChIInChI=1S/C27H28N2O/c1-28(2)20-22-18-19-29(21-26(22)30)27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,20H,18-19,21H2,1-2H3
InChIKeyABSKKZGNTODJGR-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.70
Rot. Bonds5

About 4-(dimethylaminomethylidene)-1-tritylpiperidin-3-one

4-(dimethylaminomethylidene)-1-tritylpiperidin-3-one (PubChem CID 57137764) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is 4-(dimethylaminomethylidene)-1-tritylpiperidin-3-one.

Molecular Properties

Compound Name4-(dimethylaminomethylidene)-1-tritylpiperidin-3-one
PubChem CID57137764
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name4-(dimethylaminomethylidene)-1-tritylpiperidin-3-one
SMILESCN(C)C=C1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1=O
InChIInChI=1S/C27H28N2O/c1-28(2)20-22-18-19-29(21-26(22)30)27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,20H,18-19,21H2,1-2H3
InChIKeyABSKKZGNTODJGR-UHFFFAOYSA-N
XLogP4.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(dimethylaminomethylidene)-1-tritylpiperidin-3-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

(4Z)-4-(dimethylaminomethylidene)-1-tritylpiperidin-3-one
CID 69028878
(3Z)-3-[(1-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
CID 68764549
(3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
CID 23138973
(3Z)-1-benzyl-3-(dimethylaminomethylidene)piperidin-4-one
CID 28742102
(3Z)-3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
CID 68766099
3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
CID 68766101
(3E)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-one
CID 23138869
3-(pyrazin-2-ylmethylidene)-1-tritylpiperidin-4-one
CID 68766150
tert-butyl 3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate
CID 23138471
(3E)-3-(quinolin-3-ylmethylidene)-1-tritylpiperidin-4-one
CID 68764832
2-trityl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
CID 165406280
tert-butyl 3-[(3E)-3-(4-oxo-1-tritylpiperidin-3-ylidene)propyl]pyrazole-1-carboxylate
CID 69024699

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylaminomethylidene)-1-tritylpiperidin-3-one?
The IUPAC name of 4-(dimethylaminomethylidene)-1-tritylpiperidin-3-one (CID 57137764) is 4-(dimethylaminomethylidene)-1-tritylpiperidin-3-one.
What is the SMILES notation for 4-(dimethylaminomethylidene)-1-tritylpiperidin-3-one?
The canonical SMILES for 4-(dimethylaminomethylidene)-1-tritylpiperidin-3-one is CN(C)C=C1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1=O.
What is the InChIKey of 4-(dimethylaminomethylidene)-1-tritylpiperidin-3-one?
The InChIKey is ABSKKZGNTODJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O/c1-28(2)20-22-18-19-29(21-26(22)30)27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,20H,18-19,21H2,1-2H3.
What are the key properties of 4-(dimethylaminomethylidene)-1-tritylpiperidin-3-one?
4-(dimethylaminomethylidene)-1-tritylpiperidin-3-one has a molecular weight of 396.53 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylaminomethylidene)-1-tritylpiperidin-3-one is sourced from PubChem (CID 57137764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).