[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-bromo-2-ethylbenzimidazol-1-yl)acetate

C21H29BrN2O2 — CID 129231017

IUPAC[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-bromo-2-ethylbenzimidazol-1-yl)acetate
SMILESCCc1nc2cc(Br)ccc2n1CC(=O)O[C@@H]1C[C@H](C)CCC1C(C)C
InChIInChI=1S/C21H29BrN2O2/c1-5-20-23-17-11-15(22)7-9-18(17)24(20)12-21(25)26-19-10-14(4)6-8-16(19)13(2)3/h7,9,11,13-14,16,19H,5-6,8,10,12H2,1-4H3/t14-,16?,19-/m1/s1
InChIKeyNEQHUPJAAJTQIN-WDOBJEIGSA-N
MW421.38 g/mol
LogP5.37
Rot. Bonds5

About [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-bromo-2-ethylbenzimidazol-1-yl)acetate

[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-bromo-2-ethylbenzimidazol-1-yl)acetate (PubChem CID 129231017) has the molecular formula C21H29BrN2O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-bromo-2-ethylbenzimidazol-1-yl)acetate.

Molecular Properties

Compound Name[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-bromo-2-ethylbenzimidazol-1-yl)acetate
PubChem CID129231017
Molecular FormulaC21H29BrN2O2
Molecular Weight421.38 g/mol
Exact Mass420.14
IUPAC Name[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-bromo-2-ethylbenzimidazol-1-yl)acetate
SMILESCCc1nc2cc(Br)ccc2n1CC(=O)O[C@@H]1C[C@H](C)CCC1C(C)C
InChIInChI=1S/C21H29BrN2O2/c1-5-20-23-17-11-15(22)7-9-18(17)24(20)12-21(25)26-19-10-14(4)6-8-16(19)13(2)3/h7,9,11,13-14,16,19H,5-6,8,10,12H2,1-4H3/t14-,16?,19-/m1/s1
InChIKeyNEQHUPJAAJTQIN-WDOBJEIGSA-N
XLogP5.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-5-methoxybenzimidazol-1-yl)acetate
CID 129230641
[(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate
CID 129230372
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-7-yl)acetate;[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-9-yl)acetate
CID 162144974
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate
CID 129230731
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate
CID 129230634
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate
CID 129230422
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-6-isocyano-3-methylbenzimidazol-3-ium-1-yl)acetate iodide
CID 160664829
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-indol-1-ylacetate
CID 101189458
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate
CID 102461215
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetate
CID 51672963
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-bromo-2-ethylbenzimidazol-1-yl)acetate?
The IUPAC name of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-bromo-2-ethylbenzimidazol-1-yl)acetate (CID 129231017) is [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-bromo-2-ethylbenzimidazol-1-yl)acetate.
What is the SMILES notation for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-bromo-2-ethylbenzimidazol-1-yl)acetate?
The canonical SMILES for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-bromo-2-ethylbenzimidazol-1-yl)acetate is CCc1nc2cc(Br)ccc2n1CC(=O)O[C@@H]1C[C@H](C)CCC1C(C)C.
What is the InChIKey of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-bromo-2-ethylbenzimidazol-1-yl)acetate?
The InChIKey is NEQHUPJAAJTQIN-WDOBJEIGSA-N. The full InChI is InChI=1S/C21H29BrN2O2/c1-5-20-23-17-11-15(22)7-9-18(17)24(20)12-21(25)26-19-10-14(4)6-8-16(19)13(2)3/h7,9,11,13-14,16,19H,5-6,8,10,12H2,1-4H3/t14-,16?,19-/m1/s1.
What are the key properties of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-bromo-2-ethylbenzimidazol-1-yl)acetate?
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-bromo-2-ethylbenzimidazol-1-yl)acetate has a molecular weight of 421.38 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-bromo-2-ethylbenzimidazol-1-yl)acetate is sourced from PubChem (CID 129231017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).