tert-butyl 2-[2-(methylamino)-2-phenylethyl]benzimidazole-1-carboxylate

C21H25N3O2 — CID 82038432

IUPACtert-butyl 2-[2-(methylamino)-2-phenylethyl]benzimidazole-1-carboxylate
SMILESCNC(Cc1nc2ccccc2n1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C21H25N3O2/c1-21(2,3)26-20(25)24-18-13-9-8-12-16(18)23-19(24)14-17(22-4)15-10-6-5-7-11-15/h5-13,17,22H,14H2,1-4H3
InChIKeyZPUQGEABGTWYQL-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.32
Rot. Bonds4

About tert-butyl 2-[2-(methylamino)-2-phenylethyl]benzimidazole-1-carboxylate

tert-butyl 2-[2-(methylamino)-2-phenylethyl]benzimidazole-1-carboxylate (PubChem CID 82038432) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl 2-[2-(methylamino)-2-phenylethyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(methylamino)-2-phenylethyl]benzimidazole-1-carboxylate
PubChem CID82038432
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Nametert-butyl 2-[2-(methylamino)-2-phenylethyl]benzimidazole-1-carboxylate
SMILESCNC(Cc1nc2ccccc2n1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C21H25N3O2/c1-21(2,3)26-20(25)24-18-13-9-8-12-16(18)23-19(24)14-17(22-4)15-10-6-5-7-11-15/h5-13,17,22H,14H2,1-4H3
InChIKeyZPUQGEABGTWYQL-UHFFFAOYSA-N
XLogP4.32
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(methylamino)-2-phenylethyl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(methylamino)-2-phenylethyl]benzimidazole-1-carboxylate (CID 82038432) is tert-butyl 2-[2-(methylamino)-2-phenylethyl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(methylamino)-2-phenylethyl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(methylamino)-2-phenylethyl]benzimidazole-1-carboxylate is CNC(Cc1nc2ccccc2n1C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 2-[2-(methylamino)-2-phenylethyl]benzimidazole-1-carboxylate?
The InChIKey is ZPUQGEABGTWYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-21(2,3)26-20(25)24-18-13-9-8-12-16(18)23-19(24)14-17(22-4)15-10-6-5-7-11-15/h5-13,17,22H,14H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(methylamino)-2-phenylethyl]benzimidazole-1-carboxylate?
tert-butyl 2-[2-(methylamino)-2-phenylethyl]benzimidazole-1-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(methylamino)-2-phenylethyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 82038432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).