4,4-dimethylpentan-2-yl 2-(benzhydrylideneamino)acetate

C22H27NO2 — CID 123558940

IUPAC4,4-dimethylpentan-2-yl 2-(benzhydrylideneamino)acetate
SMILESCC(CC(C)(C)C)OC(=O)CN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO2/c1-17(15-22(2,3)4)25-20(24)16-23-21(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17H,15-16H2,1-4H3
InChIKeyJEWUGCBOZFFFKQ-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.89
Rot. Bonds6

About 4,4-dimethylpentan-2-yl 2-(benzhydrylideneamino)acetate

4,4-dimethylpentan-2-yl 2-(benzhydrylideneamino)acetate (PubChem CID 123558940) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 4,4-dimethylpentan-2-yl 2-(benzhydrylideneamino)acetate.

Molecular Properties

Compound Name4,4-dimethylpentan-2-yl 2-(benzhydrylideneamino)acetate
PubChem CID123558940
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name4,4-dimethylpentan-2-yl 2-(benzhydrylideneamino)acetate
SMILESCC(CC(C)(C)C)OC(=O)CN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO2/c1-17(15-22(2,3)4)25-20(24)16-23-21(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17H,15-16H2,1-4H3
InChIKeyJEWUGCBOZFFFKQ-UHFFFAOYSA-N
XLogP4.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4,4-dimethylpentan-2-yl 2-(benzhydrylideneamino)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpentan-2-yl 2-(benzhydrylideneamino)acetate?
The IUPAC name of 4,4-dimethylpentan-2-yl 2-(benzhydrylideneamino)acetate (CID 123558940) is 4,4-dimethylpentan-2-yl 2-(benzhydrylideneamino)acetate.
What is the SMILES notation for 4,4-dimethylpentan-2-yl 2-(benzhydrylideneamino)acetate?
The canonical SMILES for 4,4-dimethylpentan-2-yl 2-(benzhydrylideneamino)acetate is CC(CC(C)(C)C)OC(=O)CN=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4,4-dimethylpentan-2-yl 2-(benzhydrylideneamino)acetate?
The InChIKey is JEWUGCBOZFFFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-17(15-22(2,3)4)25-20(24)16-23-21(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17H,15-16H2,1-4H3.
What are the key properties of 4,4-dimethylpentan-2-yl 2-(benzhydrylideneamino)acetate?
4,4-dimethylpentan-2-yl 2-(benzhydrylideneamino)acetate has a molecular weight of 337.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentan-2-yl 2-(benzhydrylideneamino)acetate is sourced from PubChem (CID 123558940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).