[2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate

C26H27N3O3 — CID 67845208

IUPAC[2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate
SMILESCCCc1nc2c(C)cc(N)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC)cc1
InChIInChI=1S/C26H27N3O3/c1-4-7-24-28-25-17(2)14-20(27)15-22(25)29(24)16-18-10-12-19(13-11-18)21-8-5-6-9-23(21)32-26(30)31-3/h5-6,8-15H,4,7,16,27H2,1-3H3
InChIKeyJXSZAPBDXDQSNA-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.74
Rot. Bonds6

About [2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate

[2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate (PubChem CID 67845208) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is [2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate
PubChem CID67845208
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name[2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate
SMILESCCCc1nc2c(C)cc(N)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC)cc1
InChIInChI=1S/C26H27N3O3/c1-4-7-24-28-25-17(2)14-20(27)15-22(25)29(24)16-18-10-12-19(13-11-18)21-8-5-6-9-23(21)32-26(30)31-3/h5-6,8-15H,4,7,16,27H2,1-3H3
InChIKeyJXSZAPBDXDQSNA-UHFFFAOYSA-N
XLogP5.74
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl [2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67881367
tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 69115483
tert-butyl [2-[4-[[4-methyl-6-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67881313
tert-butyl [2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1,3-oxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67881269
[2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 70050699
[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-[[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
tert-butyl [2-[4-[[4-methyl-2-propyl-6-[1-(3,3,3-trifluoropropyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67757930
[2-[4-[[6-[4,5-diethyl-1-(2-methoxyethyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate
CID 67881308
tert-butyl [2-[4-[[6-(1-cycloheptylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67758084
7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 68722341
tert-butyl [2-[4-[(2-propylbenzo[f]benzimidazol-3-yl)methyl]phenyl]phenyl] carbonate
CID 67756635

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate?
The IUPAC name of [2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate (CID 67845208) is [2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate.
What is the SMILES notation for [2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate?
The canonical SMILES for [2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate is CCCc1nc2c(C)cc(N)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC)cc1.
What is the InChIKey of [2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate?
The InChIKey is JXSZAPBDXDQSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-4-7-24-28-25-17(2)14-20(27)15-22(25)29(24)16-18-10-12-19(13-11-18)21-8-5-6-9-23(21)32-26(30)31-3/h5-6,8-15H,4,7,16,27H2,1-3H3.
What are the key properties of [2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate?
[2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate has a molecular weight of 429.52 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate is sourced from PubChem (CID 67845208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).