methyl 2-(2-bromo-4,5,6,7-tetrahydrobenzimidazol-1-yl)-2-cyclohexylacetate

C16H23BrN2O2 — CID 138110539

IUPACmethyl 2-(2-bromo-4,5,6,7-tetrahydrobenzimidazol-1-yl)-2-cyclohexylacetate
SMILESCOC(=O)C(C1CCCCC1)n1c(Br)nc2c1CCCC2
InChIInChI=1S/C16H23BrN2O2/c1-21-15(20)14(11-7-3-2-4-8-11)19-13-10-6-5-9-12(13)18-16(19)17/h11,14H,2-10H2,1H3
InChIKeyMIPZAFNWILBBQP-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.82
Rot. Bonds3

About methyl 2-(2-bromo-4,5,6,7-tetrahydrobenzimidazol-1-yl)-2-cyclohexylacetate

methyl 2-(2-bromo-4,5,6,7-tetrahydrobenzimidazol-1-yl)-2-cyclohexylacetate (PubChem CID 138110539) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is methyl 2-(2-bromo-4,5,6,7-tetrahydrobenzimidazol-1-yl)-2-cyclohexylacetate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-4,5,6,7-tetrahydrobenzimidazol-1-yl)-2-cyclohexylacetate
PubChem CID138110539
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Namemethyl 2-(2-bromo-4,5,6,7-tetrahydrobenzimidazol-1-yl)-2-cyclohexylacetate
SMILESCOC(=O)C(C1CCCCC1)n1c(Br)nc2c1CCCC2
InChIInChI=1S/C16H23BrN2O2/c1-21-15(20)14(11-7-3-2-4-8-11)19-13-10-6-5-9-12(13)18-16(19)17/h11,14H,2-10H2,1H3
InChIKeyMIPZAFNWILBBQP-UHFFFAOYSA-N
XLogP3.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-4,5,6,7-tetrahydrobenzimidazol-1-yl)-2-cyclohexylacetate?
The IUPAC name of methyl 2-(2-bromo-4,5,6,7-tetrahydrobenzimidazol-1-yl)-2-cyclohexylacetate (CID 138110539) is methyl 2-(2-bromo-4,5,6,7-tetrahydrobenzimidazol-1-yl)-2-cyclohexylacetate.
What is the SMILES notation for methyl 2-(2-bromo-4,5,6,7-tetrahydrobenzimidazol-1-yl)-2-cyclohexylacetate?
The canonical SMILES for methyl 2-(2-bromo-4,5,6,7-tetrahydrobenzimidazol-1-yl)-2-cyclohexylacetate is COC(=O)C(C1CCCCC1)n1c(Br)nc2c1CCCC2.
What is the InChIKey of methyl 2-(2-bromo-4,5,6,7-tetrahydrobenzimidazol-1-yl)-2-cyclohexylacetate?
The InChIKey is MIPZAFNWILBBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-21-15(20)14(11-7-3-2-4-8-11)19-13-10-6-5-9-12(13)18-16(19)17/h11,14H,2-10H2,1H3.
What are the key properties of methyl 2-(2-bromo-4,5,6,7-tetrahydrobenzimidazol-1-yl)-2-cyclohexylacetate?
methyl 2-(2-bromo-4,5,6,7-tetrahydrobenzimidazol-1-yl)-2-cyclohexylacetate has a molecular weight of 355.28 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-4,5,6,7-tetrahydrobenzimidazol-1-yl)-2-cyclohexylacetate is sourced from PubChem (CID 138110539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).