tert-butyl N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamate

C22H27N3O2 — CID 140840685

IUPACtert-butyl N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamate
SMILESCc1cc2nc(C(CNC(=O)OC(C)(C)C)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C22H27N3O2/c1-14-11-18-19(12-15(14)2)25-20(24-18)17(16-9-7-6-8-10-16)13-23-21(26)27-22(3,4)5/h6-12,17H,13H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyGEDQASPJLZKBOS-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.84
Rot. Bonds4

About tert-butyl N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamate

tert-butyl N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamate (PubChem CID 140840685) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is tert-butyl N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamate
PubChem CID140840685
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Nametert-butyl N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamate
SMILESCc1cc2nc(C(CNC(=O)OC(C)(C)C)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C22H27N3O2/c1-14-11-18-19(12-15(14)2)25-20(24-18)17(16-9-7-6-8-10-16)13-23-21(26)27-22(3,4)5/h6-12,17H,13H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyGEDQASPJLZKBOS-UHFFFAOYSA-N
XLogP4.84
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamate (CID 140840685) is tert-butyl N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamate is Cc1cc2nc(C(CNC(=O)OC(C)(C)C)c3ccccc3)[nH]c2cc1C.
What is the InChIKey of tert-butyl N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamate?
The InChIKey is GEDQASPJLZKBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-14-11-18-19(12-15(14)2)25-20(24-18)17(16-9-7-6-8-10-16)13-23-21(26)27-22(3,4)5/h6-12,17H,13H2,1-5H3,(H,23,26)(H,24,25).
What are the key properties of tert-butyl N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamate?
tert-butyl N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamate has a molecular weight of 365.48 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamate is sourced from PubChem (CID 140840685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).