4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride

C23H26ClN5 — CID 142048856

IUPAC4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C23H25N5.ClH/c24-12-19-6-8-21(9-7-19)16-28-18-25-13-23(28)14-26-22-10-11-27(17-22)15-20-4-2-1-3-5-20;/h1-9,13,18,22,26H,10-11,14-17H2;1H/t22-;/m1./s1
InChIKeyHVMCYKKWKYOFCR-VZYDHVRKSA-N
MW407.95 g/mol
LogP3.59
Rot. Bonds7

About 4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride

4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (PubChem CID 142048856) has the molecular formula C23H26ClN5 and a molecular weight of 407.95 g/mol. Its IUPAC name is 4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
PubChem CID142048856
Molecular FormulaC23H26ClN5
Molecular Weight407.95 g/mol
Exact Mass407.19
IUPAC Name4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C23H25N5.ClH/c24-12-19-6-8-21(9-7-19)16-28-18-25-13-23(28)14-26-22-10-11-27(17-22)15-20-4-2-1-3-5-20;/h1-9,13,18,22,26H,10-11,14-17H2;1H/t22-;/m1./s1
InChIKeyHVMCYKKWKYOFCR-VZYDHVRKSA-N
XLogP3.59
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride with MolForge

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Related Compounds

4-[[5-[[[(3S)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11048052
4-[[5-[[[(3S)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048909
4-[[5-[[[(3R)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 91001970
4-[[5-[[[(3R)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 91108502
4-[[5-[[[(3S)-1-(2-ethylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11080796
4-[[5-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 21193215
4-[[5-[2-[(2-benzyl-1-phenylpiperidin-4-yl)amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 67585804
4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
CID 22958700
4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048839
6-[(1-benzylpyrrolidin-3-yl)amino]pyridine-3-carbonitrile
CID 18133059
4-[[5-[2-[[(3R)-1-benzyl-2-oxopyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 10960344
N-[(3S)-1-benzoylpyrrolidin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (CID 142048856) is 4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of 4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is HVMCYKKWKYOFCR-VZYDHVRKSA-N. The full InChI is InChI=1S/C23H25N5.ClH/c24-12-19-6-8-21(9-7-19)16-28-18-25-13-23(28)14-26-22-10-11-27(17-22)15-20-4-2-1-3-5-20;/h1-9,13,18,22,26H,10-11,14-17H2;1H/t22-;/m1./s1.
What are the key properties of 4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 407.95 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 142048856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).