5-[(2-butyl-4-hydroxyimidazol-1-yl)methyl]-2-phenylbenzonitrile

C21H21N3O — CID 174319947

IUPAC5-[(2-butyl-4-hydroxyimidazol-1-yl)methyl]-2-phenylbenzonitrile
SMILESCCCCc1nc(O)cn1Cc1ccc(-c2ccccc2)c(C#N)c1
InChIInChI=1S/C21H21N3O/c1-2-3-9-20-23-21(25)15-24(20)14-16-10-11-19(18(12-16)13-22)17-7-5-4-6-8-17/h4-8,10-12,15,25H,2-3,9,14H2,1H3
InChIKeyNFYGSRDUEUMOTF-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.52
Rot. Bonds6

About 5-[(2-butyl-4-hydroxyimidazol-1-yl)methyl]-2-phenylbenzonitrile

5-[(2-butyl-4-hydroxyimidazol-1-yl)methyl]-2-phenylbenzonitrile (PubChem CID 174319947) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-[(2-butyl-4-hydroxyimidazol-1-yl)methyl]-2-phenylbenzonitrile.

Molecular Properties

Compound Name5-[(2-butyl-4-hydroxyimidazol-1-yl)methyl]-2-phenylbenzonitrile
PubChem CID174319947
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name5-[(2-butyl-4-hydroxyimidazol-1-yl)methyl]-2-phenylbenzonitrile
SMILESCCCCc1nc(O)cn1Cc1ccc(-c2ccccc2)c(C#N)c1
InChIInChI=1S/C21H21N3O/c1-2-3-9-20-23-21(25)15-24(20)14-16-10-11-19(18(12-16)13-22)17-7-5-4-6-8-17/h4-8,10-12,15,25H,2-3,9,14H2,1H3
InChIKeyNFYGSRDUEUMOTF-UHFFFAOYSA-N
XLogP4.52
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-butylimidazo[4,5-c]pyridin-3-yl)methyl]-2-phenylbenzonitrile
CID 67941598
5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile
CID 19792198
2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile
CID 22627059
ethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate
CID 19799548
5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid
CID 174358857
ethane;5-ethyl-2-phenylbenzonitrile
CID 145394501
5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride
CID 174358856
5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
CID 175265349
2-[5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrrol-3-yl]propanoic acid
CID 86746857
5-[2-[4-[[2-butyl-4-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]-2-phenylphenyl]phenyl]-2H-tetrazole
CID 67647571
4-pentyl-2-phenylbenzonitrile
CID 156772995
2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile
CID 10348085

Frequently Asked Questions

What is the IUPAC name of 5-[(2-butyl-4-hydroxyimidazol-1-yl)methyl]-2-phenylbenzonitrile?
The IUPAC name of 5-[(2-butyl-4-hydroxyimidazol-1-yl)methyl]-2-phenylbenzonitrile (CID 174319947) is 5-[(2-butyl-4-hydroxyimidazol-1-yl)methyl]-2-phenylbenzonitrile.
What is the SMILES notation for 5-[(2-butyl-4-hydroxyimidazol-1-yl)methyl]-2-phenylbenzonitrile?
The canonical SMILES for 5-[(2-butyl-4-hydroxyimidazol-1-yl)methyl]-2-phenylbenzonitrile is CCCCc1nc(O)cn1Cc1ccc(-c2ccccc2)c(C#N)c1.
What is the InChIKey of 5-[(2-butyl-4-hydroxyimidazol-1-yl)methyl]-2-phenylbenzonitrile?
The InChIKey is NFYGSRDUEUMOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-2-3-9-20-23-21(25)15-24(20)14-16-10-11-19(18(12-16)13-22)17-7-5-4-6-8-17/h4-8,10-12,15,25H,2-3,9,14H2,1H3.
What are the key properties of 5-[(2-butyl-4-hydroxyimidazol-1-yl)methyl]-2-phenylbenzonitrile?
5-[(2-butyl-4-hydroxyimidazol-1-yl)methyl]-2-phenylbenzonitrile has a molecular weight of 331.42 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-butyl-4-hydroxyimidazol-1-yl)methyl]-2-phenylbenzonitrile is sourced from PubChem (CID 174319947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).