[2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

C30H33N3O4 — CID 70050699

IUPAC[2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCc1nc2c(C)cc(NC(=O)C(C)C)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C30H33N3O4/c1-5-6-11-27-32-28-20(4)16-23(31-29(34)19(2)3)17-25(28)33(27)18-21-12-14-22(15-13-21)24-9-7-8-10-26(24)37-30(35)36/h7-10,12-17,19H,5-6,11,18H2,1-4H3,(H,31,34)(H,35,36)
InChIKeyFUCQGDWAMANOCZ-UHFFFAOYSA-N
MW499.61 g/mol
LogP7.05
Rot. Bonds9

About [2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

[2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 70050699) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is [2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
PubChem CID70050699
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name[2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCc1nc2c(C)cc(NC(=O)C(C)C)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C30H33N3O4/c1-5-6-11-27-32-28-20(4)16-23(31-29(34)19(2)3)17-25(28)33(27)18-21-12-14-22(15-13-21)24-9-7-8-10-26(24)37-30(35)36/h7-10,12-17,19H,5-6,11,18H2,1-4H3,(H,31,34)(H,35,36)
InChIKeyFUCQGDWAMANOCZ-UHFFFAOYSA-N
XLogP7.05
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756345
[2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate
CID 67845208
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54566798
[2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67692049
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67757642
[2-[4-[[6-[1-(2-hydroxyethyl)-5-methyl-4-(2-methylpropyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67881314
[2-[4-[[4-methyl-6-(5-methylimidazo[1,2-a]pyridin-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 70050677
[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
[2-[4-[[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756446
[2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67902430
[2-[4-[[2-butyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691526
tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572396

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (CID 70050699) is [2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is CCCCc1nc2c(C)cc(NC(=O)C(C)C)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.
What is the InChIKey of [2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is FUCQGDWAMANOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-5-6-11-27-32-28-20(4)16-23(31-29(34)19(2)3)17-25(28)33(27)18-21-12-14-22(15-13-21)24-9-7-8-10-26(24)37-30(35)36/h7-10,12-17,19H,5-6,11,18H2,1-4H3,(H,31,34)(H,35,36).
What are the key properties of [2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
[2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 499.61 g/mol, XLogP of 7.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 70050699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).