4-[[5-[[(5S)-5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

C27H31N5O — CID 70196638

IUPAC4-[[5-[[(5S)-5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCc1cccc(N2C[C@H](C(C)(C)C)N(Cc3cncn3Cc3ccc(C#N)cc3)C2=O)c1C
InChIInChI=1S/C27H31N5O/c1-19-7-6-8-24(20(19)2)31-17-25(27(3,4)5)32(26(31)33)16-23-14-29-18-30(23)15-22-11-9-21(13-28)10-12-22/h6-12,14,18,25H,15-17H2,1-5H3/t25-/m1/s1
InChIKeyDQJPEBLZLZETDB-RUZDIDTESA-N
MW441.58 g/mol
LogP5.28
Rot. Bonds5

About 4-[[5-[[(5S)-5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[(5S)-5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 70196638) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-[[5-[[(5S)-5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[(5S)-5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID70196638
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name4-[[5-[[(5S)-5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCc1cccc(N2C[C@H](C(C)(C)C)N(Cc3cncn3Cc3ccc(C#N)cc3)C2=O)c1C
InChIInChI=1S/C27H31N5O/c1-19-7-6-8-24(20(19)2)31-17-25(27(3,4)5)32(26(31)33)16-23-14-29-18-30(23)15-22-11-9-21(13-28)10-12-22/h6-12,14,18,25H,15-17H2,1-5H3/t25-/m1/s1
InChIKeyDQJPEBLZLZETDB-RUZDIDTESA-N
XLogP5.28
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-[[5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 70196642
4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 66688387
4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 67643902
4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 70199112
(3S)-2-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 70178699
4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile
CID 139898426
(5S)-5-butyl-1-(2,3-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one
CID 177106029
4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 142054553
tert-butyl (2R,5S)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 70153172
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile
CID 21193423
4-[[5-[[(2R)-4-(3-chlorophenyl)-2-(ethylsulfonylmethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11799904
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 21193274

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(5S)-5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[(5S)-5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 70196638) is 4-[[5-[[(5S)-5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[(5S)-5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[(5S)-5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is Cc1cccc(N2C[C@H](C(C)(C)C)N(Cc3cncn3Cc3ccc(C#N)cc3)C2=O)c1C.
What is the InChIKey of 4-[[5-[[(5S)-5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is DQJPEBLZLZETDB-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31N5O/c1-19-7-6-8-24(20(19)2)31-17-25(27(3,4)5)32(26(31)33)16-23-14-29-18-30(23)15-22-11-9-21(13-28)10-12-22/h6-12,14,18,25H,15-17H2,1-5H3/t25-/m1/s1.
What are the key properties of 4-[[5-[[(5S)-5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[(5S)-5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 441.58 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[(5S)-5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70196638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).