4-[5-[[(2-imidazol-1-ylphenyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile

C22H24N4O2 — CID 49248870

IUPAC4-[5-[[(2-imidazol-1-ylphenyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile
SMILESCOc1ccc(CNCc2ccccc2-n2ccnc2)cc1OCCCC#N
InChIInChI=1S/C22H24N4O2/c1-27-21-9-8-18(14-22(21)28-13-5-4-10-23)15-25-16-19-6-2-3-7-20(19)26-12-11-24-17-26/h2-3,6-9,11-12,14,17,25H,4-5,13,15-16H2,1H3
InChIKeyHEIYWUBBGQUQIU-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.85
Rot. Bonds10

About 4-[5-[[(2-imidazol-1-ylphenyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile

4-[5-[[(2-imidazol-1-ylphenyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile (PubChem CID 49248870) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[5-[[(2-imidazol-1-ylphenyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile.

Molecular Properties

Compound Name4-[5-[[(2-imidazol-1-ylphenyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile
PubChem CID49248870
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name4-[5-[[(2-imidazol-1-ylphenyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile
SMILESCOc1ccc(CNCc2ccccc2-n2ccnc2)cc1OCCCC#N
InChIInChI=1S/C22H24N4O2/c1-27-21-9-8-18(14-22(21)28-13-5-4-10-23)15-25-16-19-6-2-3-7-20(19)26-12-11-24-17-26/h2-3,6-9,11-12,14,17,25H,4-5,13,15-16H2,1H3
InChIKeyHEIYWUBBGQUQIU-UHFFFAOYSA-N
XLogP3.85
TPSA72.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(2-imidazol-1-ylphenyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile?
The IUPAC name of 4-[5-[[(2-imidazol-1-ylphenyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile (CID 49248870) is 4-[5-[[(2-imidazol-1-ylphenyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile.
What is the SMILES notation for 4-[5-[[(2-imidazol-1-ylphenyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile?
The canonical SMILES for 4-[5-[[(2-imidazol-1-ylphenyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile is COc1ccc(CNCc2ccccc2-n2ccnc2)cc1OCCCC#N.
What is the InChIKey of 4-[5-[[(2-imidazol-1-ylphenyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile?
The InChIKey is HEIYWUBBGQUQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-27-21-9-8-18(14-22(21)28-13-5-4-10-23)15-25-16-19-6-2-3-7-20(19)26-12-11-24-17-26/h2-3,6-9,11-12,14,17,25H,4-5,13,15-16H2,1H3.
What are the key properties of 4-[5-[[(2-imidazol-1-ylphenyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile?
4-[5-[[(2-imidazol-1-ylphenyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile has a molecular weight of 376.46 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(2-imidazol-1-ylphenyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile is sourced from PubChem (CID 49248870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).