5-[[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C23H26N2O5 — CID 168537250

IUPAC5-[[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(CCNCC(O)c3ccccc3)cc2)C(=O)O1
InChIInChI=1S/C23H26N2O5/c1-23(2)29-21(27)19(22(28)30-23)14-25-18-10-8-16(9-11-18)12-13-24-15-20(26)17-6-4-3-5-7-17/h3-11,14,20,24-26H,12-13,15H2,1-2H3
InChIKeyTZLYATKTUQVWQY-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.68
Rot. Bonds8

About 5-[[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537250) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 5-[[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537250
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name5-[[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(CCNCC(O)c3ccccc3)cc2)C(=O)O1
InChIInChI=1S/C23H26N2O5/c1-23(2)29-21(27)19(22(28)30-23)14-25-18-10-8-16(9-11-18)12-13-24-15-20(26)17-6-4-3-5-7-17/h3-11,14,20,24-26H,12-13,15H2,1-2H3
InChIKeyTZLYATKTUQVWQY-UHFFFAOYSA-N
XLogP2.68
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione 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

ethane;2-[2-(4-ethenylphenyl)ethylamino]-1-phenylethanol
CID 144821977
2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 168540558
dimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate
CID 168566177
methyl 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetate
CID 54411286
2,2-dimethyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168538214
N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-4-methylbenzenesulfonamide
CID 169370345
1-(4-methylphenyl)-2-(2-phenylethylamino)ethanol
CID 112501683
2-ethenyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
CID 69102762
4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
CID 10202462
(2R)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]propanoic acid
CID 67001965
2-[2-(4-benzylphenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 14368692
N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]pyridine-2-carboxamide;dihydrochloride
CID 18319731

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537250) is 5-[[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(CCNCC(O)c3ccccc3)cc2)C(=O)O1.
What is the InChIKey of 5-[[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is TZLYATKTUQVWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-23(2)29-21(27)19(22(28)30-23)14-25-18-10-8-16(9-11-18)12-13-24-15-20(26)17-6-4-3-5-7-17/h3-11,14,20,24-26H,12-13,15H2,1-2H3.
What are the key properties of 5-[[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 410.47 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).