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

C35H42N4O4 — CID 67572533

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

tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 67572533) has the molecular formula C35H42N4O4 and a molecular weight of 582.75 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
• PubChem CID: 67572533
• Molecular Formula: C35H42N4O4
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.32
• IUPAC Name: tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
• SMILES: CCCCc1nc2ccc(NC(=O)NC3CCCCO3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C35H42N4O4/c1-5-6-13-31-37-29-20-19-26(36-34(41)38-32-14-9-10-21-42-32)22-30(29)39(31)23-24-15-17-25(18-16-24)27-11-7-8-12-28(27)33(40)43-35(2,3)4/h7-8,11-12,15-20,22,32H,5-6,9-10,13-14,21,23H2,1-4H3,(H2,36,38,41)
• InChIKey: WVNMOFWGCCYRMS-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate?

The IUPAC name of tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate (CID 67572533) is tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate.

What is the SMILES notation for tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate?

The canonical SMILES for tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate is CCCCc1nc2ccc(NC(=O)NC3CCCCO3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate?

The InChIKey is WVNMOFWGCCYRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O4/c1-5-6-13-31-37-29-20-19-26(36-34(41)38-32-14-9-10-21-42-32)22-30(29)39(31)23-24-15-17-25(18-16-24)27-11-7-8-12-28(27)33(40)43-35(2,3)4/h7-8,11-12,15-20,22,32H,5-6,9-10,13-14,21,23H2,1-4H3,(H2,36,38,41).

What are the key properties of tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate?

tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 582.75 g/mol, XLogP of 7.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 67572533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).