[(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate

C14H19NO2 — CID 71531006

IUPAC[(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate
SMILESCc1ccc(/C=N/OC(=O)CCC(C)C)cc1
InChIInChI=1S/C14H19NO2/c1-11(2)4-9-14(16)17-15-10-13-7-5-12(3)6-8-13/h5-8,10-11H,4,9H2,1-3H3/b15-10+
InChIKeyWTDJZEJOBOCZDZ-XNTDXEJSSA-N
MW233.31 g/mol
LogP3.31
Rot. Bonds5

About [(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate

[(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate (PubChem CID 71531006) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is [(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate.

Molecular Properties

Compound Name[(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate
PubChem CID71531006
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name[(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate
SMILESCc1ccc(/C=N/OC(=O)CCC(C)C)cc1
InChIInChI=1S/C14H19NO2/c1-11(2)4-9-14(16)17-15-10-13-7-5-12(3)6-8-13/h5-8,10-11H,4,9H2,1-3H3/b15-10+
InChIKeyWTDJZEJOBOCZDZ-XNTDXEJSSA-N
XLogP3.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate 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

[(Z)-(4-methylphenyl)methylideneamino] 2-(2,4-dichlorophenoxy)acetate
CID 5398332
[(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate
CID 6894030
(2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid
CID 11042278
[4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032433
[(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate
CID 2739093
methyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate
CID 72956571
[(E)-(4-bromophenyl)methylideneamino] N-(4-methylphenyl)carbamate
CID 6326497
[(4-bromophenyl)methylideneamino] 3-phenylpropanoate
CID 3875535
4-(3-methylbutoxy)-N-[(4-methylphenyl)methylideneamino]benzamide
CID 4927373
[(4-chlorophenyl)methylideneamino] acetate
CID 57215525
4-[(E)-methoxyiminomethyl]-N-(3-methylbutyl)benzamide
CID 47101423
[(Z)-benzylideneamino] N-(4-methylphenyl)carbamate
CID 5409159

Frequently Asked Questions

What is the IUPAC name of [(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate?
The IUPAC name of [(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate (CID 71531006) is [(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate.
What is the SMILES notation for [(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate?
The canonical SMILES for [(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate is Cc1ccc(/C=N/OC(=O)CCC(C)C)cc1.
What is the InChIKey of [(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate?
The InChIKey is WTDJZEJOBOCZDZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11(2)4-9-14(16)17-15-10-13-7-5-12(3)6-8-13/h5-8,10-11H,4,9H2,1-3H3/b15-10+.
What are the key properties of [(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate?
[(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate has a molecular weight of 233.31 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate is sourced from PubChem (CID 71531006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).