butyl 2-benzhydryliminoacetate

C19H21NO2 — CID 10935313

IUPACbutyl 2-benzhydryliminoacetate
SMILESCCCCOC(=O)/C=N/C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO2/c1-2-3-14-22-18(21)15-20-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,19H,2-3,14H2,1H3/b20-15+
InChIKeyACWDXMTYCFKIKS-HMMYKYKNSA-N
MW295.38 g/mol
LogP4.19
Rot. Bonds7

About butyl 2-benzhydryliminoacetate

butyl 2-benzhydryliminoacetate (PubChem CID 10935313) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is butyl 2-benzhydryliminoacetate.

Molecular Properties

Compound Namebutyl 2-benzhydryliminoacetate
PubChem CID10935313
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Namebutyl 2-benzhydryliminoacetate
SMILESCCCCOC(=O)/C=N/C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO2/c1-2-3-14-22-18(21)15-20-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,19H,2-3,14H2,1H3/b20-15+
InChIKeyACWDXMTYCFKIKS-HMMYKYKNSA-N
XLogP4.19
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 2-benzhydryliminoacetate 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 butyl 2-benzhydryliminoacetate?
The IUPAC name of butyl 2-benzhydryliminoacetate (CID 10935313) is butyl 2-benzhydryliminoacetate.
What is the SMILES notation for butyl 2-benzhydryliminoacetate?
The canonical SMILES for butyl 2-benzhydryliminoacetate is CCCCOC(=O)/C=N/C(c1ccccc1)c1ccccc1.
What is the InChIKey of butyl 2-benzhydryliminoacetate?
The InChIKey is ACWDXMTYCFKIKS-HMMYKYKNSA-N. The full InChI is InChI=1S/C19H21NO2/c1-2-3-14-22-18(21)15-20-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,19H,2-3,14H2,1H3/b20-15+.
What are the key properties of butyl 2-benzhydryliminoacetate?
butyl 2-benzhydryliminoacetate has a molecular weight of 295.38 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-benzhydryliminoacetate is sourced from PubChem (CID 10935313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).