[2-[4-[[6-amino-2-[(E)-but-1-enyl]benzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate

C29H31N3O3 — CID 67755867

IUPAC[2-[4-[[6-amino-2-[(E)-but-1-enyl]benzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate
SMILESCC/C=C/c1nc2ccc(N)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H31N3O3/c1-5-6-11-27-31-24-17-16-22(30)18-25(24)32(27)19-20-12-14-21(15-13-20)23-9-7-8-10-26(23)34-28(33)35-29(2,3)4/h6-18H,5,19,30H2,1-4H3/b11-6+
InChIKeyFSONCMPGKLWVFK-IZZDOVSWSA-N
MW469.59 g/mol
LogP7.07
Rot. Bonds6

About [2-[4-[[6-amino-2-[(E)-but-1-enyl]benzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate

[2-[4-[[6-amino-2-[(E)-but-1-enyl]benzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate (PubChem CID 67755867) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is [2-[4-[[6-amino-2-[(E)-but-1-enyl]benzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[2-[4-[[6-amino-2-[(E)-but-1-enyl]benzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate
PubChem CID67755867
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name[2-[4-[[6-amino-2-[(E)-but-1-enyl]benzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate
SMILESCC/C=C/c1nc2ccc(N)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H31N3O3/c1-5-6-11-27-31-24-17-16-22(30)18-25(24)32(27)19-20-12-14-21(15-13-20)23-9-7-8-10-26(23)34-28(33)35-29(2,3)4/h6-18H,5,19,30H2,1-4H3/b11-6+
InChIKeyFSONCMPGKLWVFK-IZZDOVSWSA-N
XLogP7.07
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 57.07
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

tert-butyl [2-[4-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67755920
tert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67756569
tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67756422
tert-butyl [2-[4-[(2-propylbenzo[f]benzimidazol-3-yl)methyl]phenyl]phenyl] carbonate
CID 67756635
tert-butyl [2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67756197
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
tert-butyl [2-[4-[[5,6-dimethoxy-2-(3-methylbutyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67756829
[2-[4-[[6-[butanoyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate
CID 67757411
tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67755933
tert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67755969
tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 69115483
2-[4-[[2-[(E)-but-1-enyl]-6-(dimethylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 67572585

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[6-amino-2-[(E)-but-1-enyl]benzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate?
The IUPAC name of [2-[4-[[6-amino-2-[(E)-but-1-enyl]benzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate (CID 67755867) is [2-[4-[[6-amino-2-[(E)-but-1-enyl]benzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate.
What is the SMILES notation for [2-[4-[[6-amino-2-[(E)-but-1-enyl]benzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate?
The canonical SMILES for [2-[4-[[6-amino-2-[(E)-but-1-enyl]benzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate is CC/C=C/c1nc2ccc(N)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [2-[4-[[6-amino-2-[(E)-but-1-enyl]benzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate?
The InChIKey is FSONCMPGKLWVFK-IZZDOVSWSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-5-6-11-27-31-24-17-16-22(30)18-25(24)32(27)19-20-12-14-21(15-13-20)23-9-7-8-10-26(23)34-28(33)35-29(2,3)4/h6-18H,5,19,30H2,1-4H3/b11-6+.
What are the key properties of [2-[4-[[6-amino-2-[(E)-but-1-enyl]benzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate?
[2-[4-[[6-amino-2-[(E)-but-1-enyl]benzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate has a molecular weight of 469.59 g/mol, XLogP of 7.07, 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-2-[(E)-but-1-enyl]benzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate is sourced from PubChem (CID 67755867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).