[4-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate

C18H16N2O2 — CID 54323946

IUPAC[4-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate
SMILES[H]/N=C(\N)C=Cc1ccc(OC(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C18H16N2O2/c19-17(20)12-8-15-6-10-16(11-7-15)22-18(21)13-9-14-4-2-1-3-5-14/h1-13H,(H3,19,20)
InChIKeySTPHKKCYJNCAQB-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.25
Rot. Bonds5

About [4-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate

[4-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate (PubChem CID 54323946) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is [4-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate
PubChem CID54323946
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name[4-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate
SMILES[H]/N=C(\N)C=Cc1ccc(OC(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C18H16N2O2/c19-17(20)12-8-15-6-10-16(11-7-15)22-18(21)13-9-14-4-2-1-3-5-14/h1-13H,(H3,19,20)
InChIKeySTPHKKCYJNCAQB-UHFFFAOYSA-N
XLogP3.25
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate 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

(4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate
CID 6438970
[4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate
CID 167564402
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699
[4-(bromomethyl)phenyl] 3-phenylprop-2-enoate
CID 67745574

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate?
The IUPAC name of [4-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate (CID 54323946) is [4-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [4-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [4-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate is [H]/N=C(\N)C=Cc1ccc(OC(=O)C=Cc2ccccc2)cc1.
What is the InChIKey of [4-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate?
The InChIKey is STPHKKCYJNCAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c19-17(20)12-8-15-6-10-16(11-7-15)22-18(21)13-9-14-4-2-1-3-5-14/h1-13H,(H3,19,20).
What are the key properties of [4-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate?
[4-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate has a molecular weight of 292.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 54323946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).