[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenyl] 3-phenylprop-2-enoate

C21H20N4O2 — CID 141228676

IUPAC[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenyl] 3-phenylprop-2-enoate
SMILESCN(C)N=C(c1ccccc1OC(=O)C=Cc1ccccc1)n1ccnc1
InChIInChI=1S/C21H20N4O2/c1-24(2)23-21(25-15-14-22-16-25)18-10-6-7-11-19(18)27-20(26)13-12-17-8-4-3-5-9-17/h3-16H,1-2H3
InChIKeyROUPXNPLBWGCEF-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.27
Rot. Bonds5

About [2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenyl] 3-phenylprop-2-enoate

[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenyl] 3-phenylprop-2-enoate (PubChem CID 141228676) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is [2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenyl] 3-phenylprop-2-enoate
PubChem CID141228676
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenyl] 3-phenylprop-2-enoate
SMILESCN(C)N=C(c1ccccc1OC(=O)C=Cc1ccccc1)n1ccnc1
InChIInChI=1S/C21H20N4O2/c1-24(2)23-21(25-15-14-22-16-25)18-10-6-7-11-19(18)27-20(26)13-12-17-8-4-3-5-9-17/h3-16H,1-2H3
InChIKeyROUPXNPLBWGCEF-UHFFFAOYSA-N
XLogP3.27
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]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

N-[[imidazol-1-yl-[2-(2-phenylethoxy)phenyl]methylidene]amino]-N-methylmethanamine
CID 67414235
N-[(E)-[[2-[(4-ethylphenyl)methoxy]phenyl]-imidazol-1-ylmethylidene]amino]-N-methylmethanamine
CID 87389655
methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
CID 6232774
(2-carbamoylphenyl) 3-phenylprop-2-enoate
CID 142713579
4-[2-[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenoxy]ethyl]-N,N-dimethylaniline
CID 67413593
[2-[(Z)-C-imidazol-1-yl-N-piperidin-1-ylcarbonimidoyl]phenyl] acetate
CID 87389245
N-ethyl-N-[(Z)-[imidazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methylidene]amino]ethanamine
CID 87390011
[2-(morpholine-4-carbothioyl)phenyl] 3-phenylprop-2-enoate
CID 1142404
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854493
[2-[2-(4-acetamidophenyl)-2-oxoethanehydrazonoyl]phenyl] (E)-3-phenylprop-2-enoate
CID 20845186
naphthalen-1-yl 3-phenylprop-2-enoate
CID 788595

Frequently Asked Questions

What is the IUPAC name of [2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenyl] 3-phenylprop-2-enoate?
The IUPAC name of [2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenyl] 3-phenylprop-2-enoate (CID 141228676) is [2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenyl] 3-phenylprop-2-enoate is CN(C)N=C(c1ccccc1OC(=O)C=Cc1ccccc1)n1ccnc1.
What is the InChIKey of [2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenyl] 3-phenylprop-2-enoate?
The InChIKey is ROUPXNPLBWGCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-24(2)23-21(25-15-14-22-16-25)18-10-6-7-11-19(18)27-20(26)13-12-17-8-4-3-5-9-17/h3-16H,1-2H3.
What are the key properties of [2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenyl] 3-phenylprop-2-enoate?
[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenyl] 3-phenylprop-2-enoate has a molecular weight of 360.42 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 141228676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).