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

C27H32ClN5O — CID 70196642

IUPAC4-[[5-[[5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCc1cccc(N2CC(C(C)(C)C)N(Cc3cncn3Cc3ccc(C#N)cc3)C2=O)c1C.Cl
InChIInChI=1S/C27H31N5O.ClH/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;1H
InChIKeyHUDSZRJFMGHFOS-UHFFFAOYSA-N
MW478.04 g/mol
LogP5.70
Rot. Bonds5

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

4-[[5-[[5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (PubChem CID 70196642) has the molecular formula C27H32ClN5O and a molecular weight of 478.04 g/mol. Its IUPAC name is 4-[[5-[[5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[5-[[5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
PubChem CID70196642
Molecular FormulaC27H32ClN5O
Molecular Weight478.04 g/mol
Exact Mass477.23
IUPAC Name4-[[5-[[5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCc1cccc(N2CC(C(C)(C)C)N(Cc3cncn3Cc3ccc(C#N)cc3)C2=O)c1C.Cl
InChIInChI=1S/C27H31N5O.ClH/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;1H
InChIKeyHUDSZRJFMGHFOS-UHFFFAOYSA-N
XLogP5.70
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[5-[[5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (CID 70196642) is 4-[[5-[[5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[5-[[5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[5-[[5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is Cc1cccc(N2CC(C(C)(C)C)N(Cc3cncn3Cc3ccc(C#N)cc3)C2=O)c1C.Cl.
What is the InChIKey of 4-[[5-[[5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is HUDSZRJFMGHFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O.ClH/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;1H.
What are the key properties of 4-[[5-[[5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
4-[[5-[[5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 478.04 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 70196642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).