methyl 2-(1-phenylethylideneamino)pent-4-enoate

C14H17NO2 — CID 10082620

IUPACmethyl 2-(1-phenylethylideneamino)pent-4-enoate
SMILESC=CCC(/N=C(\C)c1ccccc1)C(=O)OC
InChIInChI=1S/C14H17NO2/c1-4-8-13(14(16)17-3)15-11(2)12-9-6-5-7-10-12/h4-7,9-10,13H,1,8H2,2-3H3/b15-11+
InChIKeyAVGZKNAYRTVAIJ-RVDMUPIBSA-N
MW231.30 g/mol
LogP2.61
Rot. Bonds5

About methyl 2-(1-phenylethylideneamino)pent-4-enoate

methyl 2-(1-phenylethylideneamino)pent-4-enoate (PubChem CID 10082620) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is methyl 2-(1-phenylethylideneamino)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(1-phenylethylideneamino)pent-4-enoate
PubChem CID10082620
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Namemethyl 2-(1-phenylethylideneamino)pent-4-enoate
SMILESC=CCC(/N=C(\C)c1ccccc1)C(=O)OC
InChIInChI=1S/C14H17NO2/c1-4-8-13(14(16)17-3)15-11(2)12-9-6-5-7-10-12/h4-7,9-10,13H,1,8H2,2-3H3/b15-11+
InChIKeyAVGZKNAYRTVAIJ-RVDMUPIBSA-N
XLogP2.61
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(1-phenylethylideneamino)pent-4-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 2-(1-phenylethylideneamino)pent-4-enoate?
The IUPAC name of methyl 2-(1-phenylethylideneamino)pent-4-enoate (CID 10082620) is methyl 2-(1-phenylethylideneamino)pent-4-enoate.
What is the SMILES notation for methyl 2-(1-phenylethylideneamino)pent-4-enoate?
The canonical SMILES for methyl 2-(1-phenylethylideneamino)pent-4-enoate is C=CCC(/N=C(\C)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(1-phenylethylideneamino)pent-4-enoate?
The InChIKey is AVGZKNAYRTVAIJ-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-8-13(14(16)17-3)15-11(2)12-9-6-5-7-10-12/h4-7,9-10,13H,1,8H2,2-3H3/b15-11+.
What are the key properties of methyl 2-(1-phenylethylideneamino)pent-4-enoate?
methyl 2-(1-phenylethylideneamino)pent-4-enoate has a molecular weight of 231.30 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-phenylethylideneamino)pent-4-enoate is sourced from PubChem (CID 10082620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).