ethyl 2-(4,6-dimethyl-1H-benzimidazol-2-yl)pentanoate

C16H22N2O2 — CID 82946678

IUPACethyl 2-(4,6-dimethyl-1H-benzimidazol-2-yl)pentanoate
SMILESCCCC(C(=O)OCC)c1nc2c(C)cc(C)cc2[nH]1
InChIInChI=1S/C16H22N2O2/c1-5-7-12(16(19)20-6-2)15-17-13-9-10(3)8-11(4)14(13)18-15/h8-9,12H,5-7H2,1-4H3,(H,17,18)
InChIKeyQMKZQFNBZHSWKR-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.63
Rot. Bonds5

About ethyl 2-(4,6-dimethyl-1H-benzimidazol-2-yl)pentanoate

ethyl 2-(4,6-dimethyl-1H-benzimidazol-2-yl)pentanoate (PubChem CID 82946678) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 2-(4,6-dimethyl-1H-benzimidazol-2-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(4,6-dimethyl-1H-benzimidazol-2-yl)pentanoate
PubChem CID82946678
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nameethyl 2-(4,6-dimethyl-1H-benzimidazol-2-yl)pentanoate
SMILESCCCC(C(=O)OCC)c1nc2c(C)cc(C)cc2[nH]1
InChIInChI=1S/C16H22N2O2/c1-5-7-12(16(19)20-6-2)15-17-13-9-10(3)8-11(4)14(13)18-15/h8-9,12H,5-7H2,1-4H3,(H,17,18)
InChIKeyQMKZQFNBZHSWKR-UHFFFAOYSA-N
XLogP3.63
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,6-dimethyl-1H-benzimidazol-2-yl)pentanoate?
The IUPAC name of ethyl 2-(4,6-dimethyl-1H-benzimidazol-2-yl)pentanoate (CID 82946678) is ethyl 2-(4,6-dimethyl-1H-benzimidazol-2-yl)pentanoate.
What is the SMILES notation for ethyl 2-(4,6-dimethyl-1H-benzimidazol-2-yl)pentanoate?
The canonical SMILES for ethyl 2-(4,6-dimethyl-1H-benzimidazol-2-yl)pentanoate is CCCC(C(=O)OCC)c1nc2c(C)cc(C)cc2[nH]1.
What is the InChIKey of ethyl 2-(4,6-dimethyl-1H-benzimidazol-2-yl)pentanoate?
The InChIKey is QMKZQFNBZHSWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-5-7-12(16(19)20-6-2)15-17-13-9-10(3)8-11(4)14(13)18-15/h8-9,12H,5-7H2,1-4H3,(H,17,18).
What are the key properties of ethyl 2-(4,6-dimethyl-1H-benzimidazol-2-yl)pentanoate?
ethyl 2-(4,6-dimethyl-1H-benzimidazol-2-yl)pentanoate has a molecular weight of 274.36 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,6-dimethyl-1H-benzimidazol-2-yl)pentanoate is sourced from PubChem (CID 82946678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).