ethyl 2-benzyl-2-(1H-imidazol-2-ylmethyl)butanoate

C17H22N2O2 — CID 54171330

IUPACethyl 2-benzyl-2-(1H-imidazol-2-ylmethyl)butanoate
SMILESCCOC(=O)C(CC)(Cc1ccccc1)Cc1ncc[nH]1
InChIInChI=1S/C17H22N2O2/c1-3-17(16(20)21-4-2,13-15-18-10-11-19-15)12-14-8-6-5-7-9-14/h5-11H,3-4,12-13H2,1-2H3,(H,18,19)
InChIKeyOVGDBMKNVGEHAH-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.15
Rot. Bonds7

About ethyl 2-benzyl-2-(1H-imidazol-2-ylmethyl)butanoate

ethyl 2-benzyl-2-(1H-imidazol-2-ylmethyl)butanoate (PubChem CID 54171330) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is ethyl 2-benzyl-2-(1H-imidazol-2-ylmethyl)butanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-2-(1H-imidazol-2-ylmethyl)butanoate
PubChem CID54171330
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nameethyl 2-benzyl-2-(1H-imidazol-2-ylmethyl)butanoate
SMILESCCOC(=O)C(CC)(Cc1ccccc1)Cc1ncc[nH]1
InChIInChI=1S/C17H22N2O2/c1-3-17(16(20)21-4-2,13-15-18-10-11-19-15)12-14-8-6-5-7-9-14/h5-11H,3-4,12-13H2,1-2H3,(H,18,19)
InChIKeyOVGDBMKNVGEHAH-UHFFFAOYSA-N
XLogP3.15
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-2-(1H-imidazol-2-ylmethyl)butanoate?
The IUPAC name of ethyl 2-benzyl-2-(1H-imidazol-2-ylmethyl)butanoate (CID 54171330) is ethyl 2-benzyl-2-(1H-imidazol-2-ylmethyl)butanoate.
What is the SMILES notation for ethyl 2-benzyl-2-(1H-imidazol-2-ylmethyl)butanoate?
The canonical SMILES for ethyl 2-benzyl-2-(1H-imidazol-2-ylmethyl)butanoate is CCOC(=O)C(CC)(Cc1ccccc1)Cc1ncc[nH]1.
What is the InChIKey of ethyl 2-benzyl-2-(1H-imidazol-2-ylmethyl)butanoate?
The InChIKey is OVGDBMKNVGEHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-17(16(20)21-4-2,13-15-18-10-11-19-15)12-14-8-6-5-7-9-14/h5-11H,3-4,12-13H2,1-2H3,(H,18,19).
What are the key properties of ethyl 2-benzyl-2-(1H-imidazol-2-ylmethyl)butanoate?
ethyl 2-benzyl-2-(1H-imidazol-2-ylmethyl)butanoate has a molecular weight of 286.38 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-2-(1H-imidazol-2-ylmethyl)butanoate is sourced from PubChem (CID 54171330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).