tert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate

C31H35N3O3 — CID 10323602

IUPACtert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
SMILESCCCCc1nc2c(NC(C)=O)cccc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H35N3O3/c1-6-7-15-28-33-29-26(32-21(2)35)13-10-14-27(29)34(28)20-22-16-18-23(19-17-22)24-11-8-9-12-25(24)30(36)37-31(3,4)5/h8-14,16-19H,6-7,15,20H2,1-5H3,(H,32,35)
InChIKeyXHKBMCZOBCIXFV-UHFFFAOYSA-N
MW497.64 g/mol
LogP7.01
Rot. Bonds8

About tert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate

tert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate (PubChem CID 10323602) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
PubChem CID10323602
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Nametert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
SMILESCCCCc1nc2c(NC(C)=O)cccc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H35N3O3/c1-6-7-15-28-33-29-26(32-21(2)35)13-10-14-27(29)34(28)20-22-16-18-23(19-17-22)24-11-8-9-12-25(24)30(36)37-31(3,4)5/h8-14,16-19H,6-7,15,20H2,1-5H3,(H,32,35)
InChIKeyXHKBMCZOBCIXFV-UHFFFAOYSA-N
XLogP7.01
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
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CID 15069196
tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572396
tert-butyl 2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]benzoate
CID 15069223
tert-butyl 2-[4-[[2-butyl-6-[[2-(dimethylamino)acetyl]amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572512
tert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate
CID 19036156
tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate
CID 57006418
tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572249
tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15069142
1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid
CID 70051902
tert-butyl 2-[4-[[2-butyl-6-[ethoxycarbonyl(methyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749695
tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572326

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate (CID 10323602) is tert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate is CCCCc1nc2c(NC(C)=O)cccc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate?
The InChIKey is XHKBMCZOBCIXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-6-7-15-28-33-29-26(32-21(2)35)13-10-14-27(29)34(28)20-22-16-18-23(19-17-22)24-11-8-9-12-25(24)30(36)37-31(3,4)5/h8-14,16-19H,6-7,15,20H2,1-5H3,(H,32,35).
What are the key properties of tert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate?
tert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate has a molecular weight of 497.64 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 10323602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).