4-[[5-[[benzyl(pyrrolidin-3-yl)amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride

C23H26ClN5 — CID 70232765

IUPAC4-[[5-[[benzyl(pyrrolidin-3-yl)amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cc2ncc(CN(Cc3ccccc3)C3CCNC3)[nH]2)cc1
InChIInChI=1S/C23H25N5.ClH/c24-13-19-8-6-18(7-9-19)12-23-26-14-21(27-23)17-28(22-10-11-25-15-22)16-20-4-2-1-3-5-20;/h1-9,14,22,25H,10-12,15-17H2,(H,26,27);1H
InChIKeyFMCJVRVMSQFHPE-UHFFFAOYSA-N
MW407.95 g/mol
LogP3.66
Rot. Bonds7

About 4-[[5-[[benzyl(pyrrolidin-3-yl)amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride

4-[[5-[[benzyl(pyrrolidin-3-yl)amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride (PubChem CID 70232765) has the molecular formula C23H26ClN5 and a molecular weight of 407.95 g/mol. Its IUPAC name is 4-[[5-[[benzyl(pyrrolidin-3-yl)amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[5-[[benzyl(pyrrolidin-3-yl)amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride
PubChem CID70232765
Molecular FormulaC23H26ClN5
Molecular Weight407.95 g/mol
Exact Mass407.19
IUPAC Name4-[[5-[[benzyl(pyrrolidin-3-yl)amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cc2ncc(CN(Cc3ccccc3)C3CCNC3)[nH]2)cc1
InChIInChI=1S/C23H25N5.ClH/c24-13-19-8-6-18(7-9-19)12-23-26-14-21(27-23)17-28(22-10-11-25-15-22)16-20-4-2-1-3-5-20;/h1-9,14,22,25H,10-12,15-17H2,(H,26,27);1H
InChIKeyFMCJVRVMSQFHPE-UHFFFAOYSA-N
XLogP3.66
TPSA67.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[benzyl(pyrrolidin-3-yl)amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[5-[[benzyl(pyrrolidin-3-yl)amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride (CID 70232765) is 4-[[5-[[benzyl(pyrrolidin-3-yl)amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[5-[[benzyl(pyrrolidin-3-yl)amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[5-[[benzyl(pyrrolidin-3-yl)amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(Cc2ncc(CN(Cc3ccccc3)C3CCNC3)[nH]2)cc1.
What is the InChIKey of 4-[[5-[[benzyl(pyrrolidin-3-yl)amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is FMCJVRVMSQFHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5.ClH/c24-13-19-8-6-18(7-9-19)12-23-26-14-21(27-23)17-28(22-10-11-25-15-22)16-20-4-2-1-3-5-20;/h1-9,14,22,25H,10-12,15-17H2,(H,26,27);1H.
What are the key properties of 4-[[5-[[benzyl(pyrrolidin-3-yl)amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride?
4-[[5-[[benzyl(pyrrolidin-3-yl)amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 407.95 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[benzyl(pyrrolidin-3-yl)amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 70232765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).