methyl (E)-4-[[imidazol-1-yl(phenyl)methylidene]amino]pent-3-enoate

C16H17N3O2 — CID 10493236

IUPACmethyl (E)-4-[[imidazol-1-yl(phenyl)methylidene]amino]pent-3-enoate
SMILESCOC(=O)C/C=C(C)/N=C(/c1ccccc1)n1ccnc1
InChIInChI=1S/C16H17N3O2/c1-13(8-9-15(20)21-2)18-16(19-11-10-17-12-19)14-6-4-3-5-7-14/h3-8,10-12H,9H2,1-2H3/b13-8+,18-16-
InChIKeyPSFACHUGOLJJOX-UXCAYTPMSA-N
MW283.33 g/mol
LogP2.64
Rot. Bonds4

About methyl (E)-4-[[imidazol-1-yl(phenyl)methylidene]amino]pent-3-enoate

methyl (E)-4-[[imidazol-1-yl(phenyl)methylidene]amino]pent-3-enoate (PubChem CID 10493236) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl (E)-4-[[imidazol-1-yl(phenyl)methylidene]amino]pent-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[imidazol-1-yl(phenyl)methylidene]amino]pent-3-enoate
PubChem CID10493236
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Namemethyl (E)-4-[[imidazol-1-yl(phenyl)methylidene]amino]pent-3-enoate
SMILESCOC(=O)C/C=C(C)/N=C(/c1ccccc1)n1ccnc1
InChIInChI=1S/C16H17N3O2/c1-13(8-9-15(20)21-2)18-16(19-11-10-17-12-19)14-6-4-3-5-7-14/h3-8,10-12H,9H2,1-2H3/b13-8+,18-16-
InChIKeyPSFACHUGOLJJOX-UXCAYTPMSA-N
XLogP2.64
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (E)-4-[[imidazol-1-yl(phenyl)methylidene]amino]pent-3-enoate 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 (E)-4-[[imidazol-1-yl(phenyl)methylidene]amino]pent-3-enoate?
The IUPAC name of methyl (E)-4-[[imidazol-1-yl(phenyl)methylidene]amino]pent-3-enoate (CID 10493236) is methyl (E)-4-[[imidazol-1-yl(phenyl)methylidene]amino]pent-3-enoate.
What is the SMILES notation for methyl (E)-4-[[imidazol-1-yl(phenyl)methylidene]amino]pent-3-enoate?
The canonical SMILES for methyl (E)-4-[[imidazol-1-yl(phenyl)methylidene]amino]pent-3-enoate is COC(=O)C/C=C(C)/N=C(/c1ccccc1)n1ccnc1.
What is the InChIKey of methyl (E)-4-[[imidazol-1-yl(phenyl)methylidene]amino]pent-3-enoate?
The InChIKey is PSFACHUGOLJJOX-UXCAYTPMSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-13(8-9-15(20)21-2)18-16(19-11-10-17-12-19)14-6-4-3-5-7-14/h3-8,10-12H,9H2,1-2H3/b13-8+,18-16-.
What are the key properties of methyl (E)-4-[[imidazol-1-yl(phenyl)methylidene]amino]pent-3-enoate?
methyl (E)-4-[[imidazol-1-yl(phenyl)methylidene]amino]pent-3-enoate has a molecular weight of 283.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[imidazol-1-yl(phenyl)methylidene]amino]pent-3-enoate is sourced from PubChem (CID 10493236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).