3-(3-ethoxypropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile

C21H21N3O — CID 118978635

IUPAC3-(3-ethoxypropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile
SMILESCCOCCCc1cc(C#N)ccc1-c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H21N3O/c1-2-25-13-3-4-19-14-17(15-22)5-10-21(19)18-6-8-20(9-7-18)24-12-11-23-16-24/h5-12,14,16H,2-4,13H2,1H3
InChIKeyFNSRIHVERAHDSK-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.38
Rot. Bonds7

About 3-(3-ethoxypropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile

3-(3-ethoxypropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile (PubChem CID 118978635) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-(3-ethoxypropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile.

Molecular Properties

Compound Name3-(3-ethoxypropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile
PubChem CID118978635
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name3-(3-ethoxypropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile
SMILESCCOCCCc1cc(C#N)ccc1-c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H21N3O/c1-2-25-13-3-4-19-14-17(15-22)5-10-21(19)18-6-8-20(9-7-18)24-12-11-23-16-24/h5-12,14,16H,2-4,13H2,1H3
InChIKeyFNSRIHVERAHDSK-UHFFFAOYSA-N
XLogP4.38
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminopropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile;2-nitropropane
CID 145051173
4-(2-ethyl-4-imidazol-1-ylphenyl)benzonitrile
CID 118978698
3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propanamide
CID 118978778
N-[3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propyl]propane-2-sulfonamide
CID 118978825
4-(4-imidazol-1-ylphenyl)-3-(2-pyridin-3-ylethyl)benzonitrile
CID 118978757
3-(1-acetylpiperidin-4-yl)-4-(4-imidazol-1-ylphenyl)benzonitrile
CID 118978665
3-[2-(4-cyano-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid
CID 67175664
3-(4-ethoxybutyl)-4-iodobenzonitrile
CID 118978578
3-ethoxy-N-[1-(4-imidazol-1-ylphenyl)ethyl]propan-1-amine
CID 43201587
3-[2-(4-imidazol-1-ylphenyl)-5-(2H-tetrazol-5-yl)phenyl]propan-1-ol
CID 118978677
4-[4-[3-(2-ethoxyethoxy)propyl]phenyl]benzonitrile
CID 143637420
4-(5-imidazol-1-yl-2-pyridinyl)benzonitrile
CID 118978613

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile?
The IUPAC name of 3-(3-ethoxypropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile (CID 118978635) is 3-(3-ethoxypropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile.
What is the SMILES notation for 3-(3-ethoxypropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile?
The canonical SMILES for 3-(3-ethoxypropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile is CCOCCCc1cc(C#N)ccc1-c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 3-(3-ethoxypropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile?
The InChIKey is FNSRIHVERAHDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-2-25-13-3-4-19-14-17(15-22)5-10-21(19)18-6-8-20(9-7-18)24-12-11-23-16-24/h5-12,14,16H,2-4,13H2,1H3.
What are the key properties of 3-(3-ethoxypropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile?
3-(3-ethoxypropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile has a molecular weight of 331.42 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile is sourced from PubChem (CID 118978635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).