4-[[2-(1-adamantyl)imidazol-1-yl]methyl]benzonitrile

C21H23N3 — CID 82561667

IUPAC4-[[2-(1-adamantyl)imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccnc2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H23N3/c22-13-15-1-3-16(4-2-15)14-24-6-5-23-20(24)21-10-17-7-18(11-21)9-19(8-17)12-21/h1-6,17-19H,7-12,14H2
InChIKeyZMRHDZQVIVUYPN-UHFFFAOYSA-N
MW317.44 g/mol
LogP4.27
Rot. Bonds3

About 4-[[2-(1-adamantyl)imidazol-1-yl]methyl]benzonitrile

4-[[2-(1-adamantyl)imidazol-1-yl]methyl]benzonitrile (PubChem CID 82561667) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is 4-[[2-(1-adamantyl)imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(1-adamantyl)imidazol-1-yl]methyl]benzonitrile
PubChem CID82561667
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name4-[[2-(1-adamantyl)imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccnc2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H23N3/c22-13-15-1-3-16(4-2-15)14-24-6-5-23-20(24)21-10-17-7-18(11-21)9-19(8-17)12-21/h1-6,17-19H,7-12,14H2
InChIKeyZMRHDZQVIVUYPN-UHFFFAOYSA-N
XLogP4.27
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-cyclopropylimidazol-1-yl)methyl]benzonitrile
CID 82561564
4-[2-(1-adamantyl)imidazol-1-yl]butan-1-amine
CID 82559513
1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid
CID 91437687
4-[[2-[(4-chlorophenyl)methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561420
4-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzonitrile
CID 67058001
4-[[2-(2,3-dichlorophenyl)imidazol-1-yl]methyl]benzonitrile
CID 82561753
4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561404
4-[[2-(ethylaminomethyl)imidazol-1-yl]methyl]benzonitrile
CID 55048804
4-[[2-(4-bromophenoxy)imidazol-1-yl]methyl]benzonitrile
CID 54020361
N-(1-adamantyl)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]methanethioamide
CID 173241684
4-[[2-[(4-methylsulfonylphenyl)methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561532
4-[[2-[[2-(trifluoromethyl)phenyl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561544

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-adamantyl)imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-(1-adamantyl)imidazol-1-yl]methyl]benzonitrile (CID 82561667) is 4-[[2-(1-adamantyl)imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(1-adamantyl)imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(1-adamantyl)imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2ccnc2C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-[[2-(1-adamantyl)imidazol-1-yl]methyl]benzonitrile?
The InChIKey is ZMRHDZQVIVUYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3/c22-13-15-1-3-16(4-2-15)14-24-6-5-23-20(24)21-10-17-7-18(11-21)9-19(8-17)12-21/h1-6,17-19H,7-12,14H2.
What are the key properties of 4-[[2-(1-adamantyl)imidazol-1-yl]methyl]benzonitrile?
4-[[2-(1-adamantyl)imidazol-1-yl]methyl]benzonitrile has a molecular weight of 317.44 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-adamantyl)imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 82561667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).