4-[[2-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

C27H31N5O — CID 142628007

IUPAC4-[[2-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCC[C@H]1CN(c2ccccc2C)C(=O)CN1Cc1nccn1Cc1ccc(C#N)cc1
InChIInChI=1S/C27H31N5O/c1-3-4-8-24-18-32(25-9-6-5-7-21(25)2)27(33)20-31(24)19-26-29-14-15-30(26)17-23-12-10-22(16-28)11-13-23/h5-7,9-15,24H,3-4,8,17-20H2,1-2H3/t24-/m0/s1
InChIKeyQKDLPNOLMJMWRE-DEOSSOPVSA-N
MW441.58 g/mol
LogP4.52
Rot. Bonds8

About 4-[[2-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[2-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 142628007) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-[[2-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID142628007
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name4-[[2-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCC[C@H]1CN(c2ccccc2C)C(=O)CN1Cc1nccn1Cc1ccc(C#N)cc1
InChIInChI=1S/C27H31N5O/c1-3-4-8-24-18-32(25-9-6-5-7-21(25)2)27(33)20-31(24)19-26-29-14-15-30(26)17-23-12-10-22(16-28)11-13-23/h5-7,9-15,24H,3-4,8,17-20H2,1-2H3/t24-/m0/s1
InChIKeyQKDLPNOLMJMWRE-DEOSSOPVSA-N
XLogP4.52
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 66688387
4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile
CID 101132177
4-[2-[(2S)-2-butyl-4-(2,3-dimethylphenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile
CID 66688323
(5S)-5-butyl-1-(2,3-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one
CID 177106029
[3-butyl-4-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 57161066
4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile
CID 11613723
4-[[2-(ethylaminomethyl)imidazol-1-yl]methyl]benzonitrile
CID 55048804
4-[(2S)-2-[6-butyl-4-(2,3-dimethylphenyl)-2,3-dioxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride
CID 70203415
4-[[2-[[2-(trifluoromethyl)phenyl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561544
5-butyl-1-(2-methylphenyl)piperazin-2-one
CID 57054566
4-[[2-[(4-chlorophenyl)methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561420
4-[[5-[[(2R)-4-(3-chlorophenyl)-2-(ethylsulfonylmethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11799904

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 142628007) is 4-[[2-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is CCCC[C@H]1CN(c2ccccc2C)C(=O)CN1Cc1nccn1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[2-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is QKDLPNOLMJMWRE-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31N5O/c1-3-4-8-24-18-32(25-9-6-5-7-21(25)2)27(33)20-31(24)19-26-29-14-15-30(26)17-23-12-10-22(16-28)11-13-23/h5-7,9-15,24H,3-4,8,17-20H2,1-2H3/t24-/m0/s1.
What are the key properties of 4-[[2-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[2-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 441.58 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 142628007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).