methyl 3-methylimino-3-(4-prop-2-enoxyphenyl)propanoate

C14H17NO3 — CID 59211945

IUPACmethyl 3-methylimino-3-(4-prop-2-enoxyphenyl)propanoate
SMILESC=CCOc1ccc(/C(CC(=O)OC)=N/C)cc1
InChIInChI=1S/C14H17NO3/c1-4-9-18-12-7-5-11(6-8-12)13(15-2)10-14(16)17-3/h4-8H,1,9-10H2,2-3H3/b15-13+
InChIKeyUPYYNEYUACKQLB-FYWRMAATSA-N
MW247.29 g/mol
LogP2.23
Rot. Bonds6

About methyl 3-methylimino-3-(4-prop-2-enoxyphenyl)propanoate

methyl 3-methylimino-3-(4-prop-2-enoxyphenyl)propanoate (PubChem CID 59211945) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 3-methylimino-3-(4-prop-2-enoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-methylimino-3-(4-prop-2-enoxyphenyl)propanoate
PubChem CID59211945
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 3-methylimino-3-(4-prop-2-enoxyphenyl)propanoate
SMILESC=CCOc1ccc(/C(CC(=O)OC)=N/C)cc1
InChIInChI=1S/C14H17NO3/c1-4-9-18-12-7-5-11(6-8-12)13(15-2)10-14(16)17-3/h4-8H,1,9-10H2,2-3H3/b15-13+
InChIKeyUPYYNEYUACKQLB-FYWRMAATSA-N
XLogP2.23
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-methylimino-3-(4-prop-2-enoxyphenyl)propanoate 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 methyl 3-methylimino-3-(4-prop-2-enoxyphenyl)propanoate?
The IUPAC name of methyl 3-methylimino-3-(4-prop-2-enoxyphenyl)propanoate (CID 59211945) is methyl 3-methylimino-3-(4-prop-2-enoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-methylimino-3-(4-prop-2-enoxyphenyl)propanoate?
The canonical SMILES for methyl 3-methylimino-3-(4-prop-2-enoxyphenyl)propanoate is C=CCOc1ccc(/C(CC(=O)OC)=N/C)cc1.
What is the InChIKey of methyl 3-methylimino-3-(4-prop-2-enoxyphenyl)propanoate?
The InChIKey is UPYYNEYUACKQLB-FYWRMAATSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-9-18-12-7-5-11(6-8-12)13(15-2)10-14(16)17-3/h4-8H,1,9-10H2,2-3H3/b15-13+.
What are the key properties of methyl 3-methylimino-3-(4-prop-2-enoxyphenyl)propanoate?
methyl 3-methylimino-3-(4-prop-2-enoxyphenyl)propanoate has a molecular weight of 247.29 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylimino-3-(4-prop-2-enoxyphenyl)propanoate is sourced from PubChem (CID 59211945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).