4-(1H-imidazol-2-ylmethyl)-2-[3-(1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile;hydrochloride

C24H25ClN4O2 — CID 70299609

IUPAC4-(1H-imidazol-2-ylmethyl)-2-[3-(1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile;hydrochloride
SMILESCN1CCCCC(c2cccc(Oc3cc(Cc4ncc[nH]4)ccc3C#N)c2)C1=O.Cl
InChIInChI=1S/C24H24N4O2.ClH/c1-28-12-3-2-7-21(24(28)29)18-5-4-6-20(15-18)30-22-13-17(8-9-19(22)16-25)14-23-26-10-11-27-23;/h4-6,8-11,13,15,21H,2-3,7,12,14H2,1H3,(H,26,27);1H
InChIKeyPVGOBZJAJLKNPW-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.81
Rot. Bonds5

About 4-(1H-imidazol-2-ylmethyl)-2-[3-(1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile;hydrochloride

4-(1H-imidazol-2-ylmethyl)-2-[3-(1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile;hydrochloride (PubChem CID 70299609) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is 4-(1H-imidazol-2-ylmethyl)-2-[3-(1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-(1H-imidazol-2-ylmethyl)-2-[3-(1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile;hydrochloride
PubChem CID70299609
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC Name4-(1H-imidazol-2-ylmethyl)-2-[3-(1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile;hydrochloride
SMILESCN1CCCCC(c2cccc(Oc3cc(Cc4ncc[nH]4)ccc3C#N)c2)C1=O.Cl
InChIInChI=1S/C24H24N4O2.ClH/c1-28-12-3-2-7-21(24(28)29)18-5-4-6-20(15-18)30-22-13-17(8-9-19(22)16-25)14-23-26-10-11-27-23;/h4-6,8-11,13,15,21H,2-3,7,12,14H2,1H3,(H,26,27);1H
InChIKeyPVGOBZJAJLKNPW-UHFFFAOYSA-N
XLogP4.81
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1H-imidazol-2-ylmethyl)-2-[3-(1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-ylmethyl)-2-[3-(1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile;hydrochloride?
The IUPAC name of 4-(1H-imidazol-2-ylmethyl)-2-[3-(1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile;hydrochloride (CID 70299609) is 4-(1H-imidazol-2-ylmethyl)-2-[3-(1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile;hydrochloride.
What is the SMILES notation for 4-(1H-imidazol-2-ylmethyl)-2-[3-(1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile;hydrochloride?
The canonical SMILES for 4-(1H-imidazol-2-ylmethyl)-2-[3-(1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile;hydrochloride is CN1CCCCC(c2cccc(Oc3cc(Cc4ncc[nH]4)ccc3C#N)c2)C1=O.Cl.
What is the InChIKey of 4-(1H-imidazol-2-ylmethyl)-2-[3-(1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile;hydrochloride?
The InChIKey is PVGOBZJAJLKNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2.ClH/c1-28-12-3-2-7-21(24(28)29)18-5-4-6-20(15-18)30-22-13-17(8-9-19(22)16-25)14-23-26-10-11-27-23;/h4-6,8-11,13,15,21H,2-3,7,12,14H2,1H3,(H,26,27);1H.
What are the key properties of 4-(1H-imidazol-2-ylmethyl)-2-[3-(1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile;hydrochloride?
4-(1H-imidazol-2-ylmethyl)-2-[3-(1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile;hydrochloride has a molecular weight of 436.94 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-ylmethyl)-2-[3-(1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile;hydrochloride is sourced from PubChem (CID 70299609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).