tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate

C37H47N3O2 — CID 67572787

IUPACtert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc2ccc(NCCC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H47N3O2/c1-5-6-16-35-39-33-22-21-30(38-24-23-27-12-8-7-9-13-27)25-34(33)40(35)26-28-17-19-29(20-18-28)31-14-10-11-15-32(31)36(41)42-37(2,3)4/h10-11,14-15,17-22,25,27,38H,5-9,12-13,16,23-24,26H2,1-4H3
InChIKeyQRFAKCSQLQUFSC-UHFFFAOYSA-N
MW565.80 g/mol
LogP9.43
Rot. Bonds11

About tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 67572787) has the molecular formula C37H47N3O2 and a molecular weight of 565.80 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID67572787
Molecular FormulaC37H47N3O2
Molecular Weight565.80 g/mol
Exact Mass565.37
IUPAC Nametert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc2ccc(NCCC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H47N3O2/c1-5-6-16-35-39-33-22-21-30(38-24-23-27-12-8-7-9-13-27)25-34(33)40(35)26-28-17-19-29(20-18-28)31-14-10-11-15-32(31)36(41)42-37(2,3)4/h10-11,14-15,17-22,25,27,38H,5-9,12-13,16,23-24,26H2,1-4H3
InChIKeyQRFAKCSQLQUFSC-UHFFFAOYSA-N
XLogP9.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.80
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572533
tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572396
tert-butyl 2-[4-[[2-butyl-6-[cyclohexylcarbamoyl(ethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749694
tert-butyl 2-[4-[[2-butyl-6-[[2-(dimethylamino)acetyl]amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572512
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572326
tert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 15104339
tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661949
tert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 21479207
tert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 15069176
tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67755933
tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572249

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate (CID 67572787) is tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate is CCCCc1nc2ccc(NCCC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is QRFAKCSQLQUFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O2/c1-5-6-16-35-39-33-22-21-30(38-24-23-27-12-8-7-9-13-27)25-34(33)40(35)26-28-17-19-29(20-18-28)31-14-10-11-15-32(31)36(41)42-37(2,3)4/h10-11,14-15,17-22,25,27,38H,5-9,12-13,16,23-24,26H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 565.80 g/mol, XLogP of 9.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 67572787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).