ethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate

C16H21BrN2O2 — CID 79480803

IUPACethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate
SMILESCCOC(=O)C(CC)c1nc2cc(Br)ccc2n1C(C)C
InChIInChI=1S/C16H21BrN2O2/c1-5-12(16(20)21-6-2)15-18-13-9-11(17)7-8-14(13)19(15)10(3)4/h7-10,12H,5-6H2,1-4H3
InChIKeyHIWVYQICQJJLTI-UHFFFAOYSA-N
MW353.26 g/mol
LogP4.44
Rot. Bonds5

About ethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate

ethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate (PubChem CID 79480803) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is ethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate
PubChem CID79480803
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Nameethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate
SMILESCCOC(=O)C(CC)c1nc2cc(Br)ccc2n1C(C)C
InChIInChI=1S/C16H21BrN2O2/c1-5-12(16(20)21-6-2)15-18-13-9-11(17)7-8-14(13)19(15)10(3)4/h7-10,12H,5-6H2,1-4H3
InChIKeyHIWVYQICQJJLTI-UHFFFAOYSA-N
XLogP4.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate?
The IUPAC name of ethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate (CID 79480803) is ethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate.
What is the SMILES notation for ethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate?
The canonical SMILES for ethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate is CCOC(=O)C(CC)c1nc2cc(Br)ccc2n1C(C)C.
What is the InChIKey of ethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate?
The InChIKey is HIWVYQICQJJLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-5-12(16(20)21-6-2)15-18-13-9-11(17)7-8-14(13)19(15)10(3)4/h7-10,12H,5-6H2,1-4H3.
What are the key properties of ethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate?
ethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate has a molecular weight of 353.26 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate is sourced from PubChem (CID 79480803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).