3-[[4-(2-cyanoethoxymethyl)-2-phenyl-1H-imidazol-5-yl]methoxy]propanenitrile

C17H18N4O2 — CID 141046788

IUPAC3-[[4-(2-cyanoethoxymethyl)-2-phenyl-1H-imidazol-5-yl]methoxy]propanenitrile
SMILESN#CCCOCc1nc(-c2ccccc2)[nH]c1COCCC#N
InChIInChI=1S/C17H18N4O2/c18-8-4-10-22-12-15-16(13-23-11-5-9-19)21-17(20-15)14-6-2-1-3-7-14/h1-3,6-7H,4-5,10-13H2,(H,20,21)
InChIKeyQJHCLHXCAPNSMA-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.94
Rot. Bonds9

About 3-[[4-(2-cyanoethoxymethyl)-2-phenyl-1H-imidazol-5-yl]methoxy]propanenitrile

3-[[4-(2-cyanoethoxymethyl)-2-phenyl-1H-imidazol-5-yl]methoxy]propanenitrile (PubChem CID 141046788) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-[[4-(2-cyanoethoxymethyl)-2-phenyl-1H-imidazol-5-yl]methoxy]propanenitrile.

Molecular Properties

Compound Name3-[[4-(2-cyanoethoxymethyl)-2-phenyl-1H-imidazol-5-yl]methoxy]propanenitrile
PubChem CID141046788
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name3-[[4-(2-cyanoethoxymethyl)-2-phenyl-1H-imidazol-5-yl]methoxy]propanenitrile
SMILESN#CCCOCc1nc(-c2ccccc2)[nH]c1COCCC#N
InChIInChI=1S/C17H18N4O2/c18-8-4-10-22-12-15-16(13-23-11-5-9-19)21-17(20-15)14-6-2-1-3-7-14/h1-3,6-7H,4-5,10-13H2,(H,20,21)
InChIKeyQJHCLHXCAPNSMA-UHFFFAOYSA-N
XLogP2.94
TPSA94.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-(2-cyanoethoxymethyl)-2-phenyl-1H-imidazol-5-yl]methoxy]propanenitrile with MolForge

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Related Compounds

1H-Imidazole-4,5-dimethanol, 2-phenyl-
CID 109115
5-methyl-2-phenyl-1H-imidazole-4-methanol
CID 83658
1H-Imidazole-1-propanenitrile, 4,5-bis[(2-cyanoethoxy)methyl]-2-phenyl-
CID 103430
[1-methyl-5-(methylcarbamoyloxymethyl)-2-phenylimidazol-4-yl]methyl N-methylcarbamate
CID 334791
Ethyl 5-methyl-2-phenyl-1H-imidazole-4-carboxylate
CID 12706495
1-Cyanoethyl-2-phenyl-4,5-di(cyanoethoxymethyl)imidazole
CID 21972224
2-(3-fluorophenyl)-5-(methoxymethyl)-4-phenyl-1H-imidazole
CID 59384747
2-(4-fluorophenyl)-5-(methoxymethyl)-4-phenyl-1H-imidazole
CID 59384984
[2-phenyl-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol
CID 66757293
[2-(2,3-difluorophenyl)-4-(hydroxymethyl)-1H-imidazol-5-yl]methanol
CID 67031790
1-[5-(dimethoxymethyl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]-N,2-dimethylpropan-1-amine
CID 69557061
5-(dimethoxymethyl)-2-ethyl-4-(4-fluorophenyl)-1H-imidazole
CID 91475100

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-cyanoethoxymethyl)-2-phenyl-1H-imidazol-5-yl]methoxy]propanenitrile?
The IUPAC name of 3-[[4-(2-cyanoethoxymethyl)-2-phenyl-1H-imidazol-5-yl]methoxy]propanenitrile (CID 141046788) is 3-[[4-(2-cyanoethoxymethyl)-2-phenyl-1H-imidazol-5-yl]methoxy]propanenitrile.
What is the SMILES notation for 3-[[4-(2-cyanoethoxymethyl)-2-phenyl-1H-imidazol-5-yl]methoxy]propanenitrile?
The canonical SMILES for 3-[[4-(2-cyanoethoxymethyl)-2-phenyl-1H-imidazol-5-yl]methoxy]propanenitrile is N#CCCOCc1nc(-c2ccccc2)[nH]c1COCCC#N.
What is the InChIKey of 3-[[4-(2-cyanoethoxymethyl)-2-phenyl-1H-imidazol-5-yl]methoxy]propanenitrile?
The InChIKey is QJHCLHXCAPNSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c18-8-4-10-22-12-15-16(13-23-11-5-9-19)21-17(20-15)14-6-2-1-3-7-14/h1-3,6-7H,4-5,10-13H2,(H,20,21).
What are the key properties of 3-[[4-(2-cyanoethoxymethyl)-2-phenyl-1H-imidazol-5-yl]methoxy]propanenitrile?
3-[[4-(2-cyanoethoxymethyl)-2-phenyl-1H-imidazol-5-yl]methoxy]propanenitrile has a molecular weight of 310.36 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-cyanoethoxymethyl)-2-phenyl-1H-imidazol-5-yl]methoxy]propanenitrile is sourced from PubChem (CID 141046788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).