2-phenoxyethyl 2-[1-[(4-chlorophenyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate

C21H20ClN3O3 — CID 141264353

IUPAC2-phenoxyethyl 2-[1-[(4-chlorophenyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
SMILESN#CC(C(=O)OCCOc1ccccc1)=C1NCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O3/c22-17-8-6-16(7-9-17)15-25-11-10-24-20(25)19(14-23)21(26)28-13-12-27-18-4-2-1-3-5-18/h1-9,24H,10-13,15H2
InChIKeyYDCSVMSDHXLWEP-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.10
Rot. Bonds7

About 2-phenoxyethyl 2-[1-[(4-chlorophenyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate

2-phenoxyethyl 2-[1-[(4-chlorophenyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate (PubChem CID 141264353) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[1-[(4-chlorophenyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[1-[(4-chlorophenyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
PubChem CID141264353
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name2-phenoxyethyl 2-[1-[(4-chlorophenyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
SMILESN#CC(C(=O)OCCOc1ccccc1)=C1NCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O3/c22-17-8-6-16(7-9-17)15-25-11-10-24-20(25)19(14-23)21(26)28-13-12-27-18-4-2-1-3-5-18/h1-9,24H,10-13,15H2
InChIKeyYDCSVMSDHXLWEP-UHFFFAOYSA-N
XLogP3.10
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(3,5-dichlorophenyl)methyl]imidazolidin-2-ylidene]propanedinitrile
CID 154372537
2-phenoxyethyl 4-(cyanomethyl)benzoate
CID 82179689
1-[(4-chlorophenyl)methyl]imidazolidin-2-one
CID 5076481
2-[4-[2-(4-chlorophenoxy)ethyl]phenyl]acetamide
CID 72937831
2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile
CID 43243668
2-phenoxyethyl 3-[2-(4-chlorophenyl)acetyl]oxybenzoate
CID 17161849
2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130843
4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one
CID 24733010
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-phenoxybutanamide
CID 24504189
[(3R)-1-[(4-chlorophenyl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol
CID 25305426
2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid
CID 61398226
3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856483

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[1-[(4-chlorophenyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate?
The IUPAC name of 2-phenoxyethyl 2-[1-[(4-chlorophenyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate (CID 141264353) is 2-phenoxyethyl 2-[1-[(4-chlorophenyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate.
What is the SMILES notation for 2-phenoxyethyl 2-[1-[(4-chlorophenyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate?
The canonical SMILES for 2-phenoxyethyl 2-[1-[(4-chlorophenyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate is N#CC(C(=O)OCCOc1ccccc1)=C1NCCN1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-phenoxyethyl 2-[1-[(4-chlorophenyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate?
The InChIKey is YDCSVMSDHXLWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-17-8-6-16(7-9-17)15-25-11-10-24-20(25)19(14-23)21(26)28-13-12-27-18-4-2-1-3-5-18/h1-9,24H,10-13,15H2.
What are the key properties of 2-phenoxyethyl 2-[1-[(4-chlorophenyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate?
2-phenoxyethyl 2-[1-[(4-chlorophenyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate has a molecular weight of 397.86 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-[1-[(4-chlorophenyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate is sourced from PubChem (CID 141264353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).