[(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate

C21H30N2O2 — CID 129230372

IUPAC[(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate
SMILESCCc1nc2ccccc2n1CC(=O)OC1C[C@@H](C)CCC1C(C)C
InChIInChI=1S/C21H30N2O2/c1-5-20-22-17-8-6-7-9-18(17)23(20)13-21(24)25-19-12-15(4)10-11-16(19)14(2)3/h6-9,14-16,19H,5,10-13H2,1-4H3/t15-,16?,19?/m0/s1
InChIKeyCEQBEARYCNVICJ-LYGPFTKASA-N
MW342.48 g/mol
LogP4.60
Rot. Bonds5

About [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate

[(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate (PubChem CID 129230372) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate.

Molecular Properties

Compound Name[(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate
PubChem CID129230372
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name[(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate
SMILESCCc1nc2ccccc2n1CC(=O)OC1C[C@@H](C)CCC1C(C)C
InChIInChI=1S/C21H30N2O2/c1-5-20-22-17-8-6-7-9-18(17)23(20)13-21(24)25-19-12-15(4)10-11-16(19)14(2)3/h6-9,14-16,19H,5,10-13H2,1-4H3/t15-,16?,19?/m0/s1
InChIKeyCEQBEARYCNVICJ-LYGPFTKASA-N
XLogP4.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-bromo-2-ethylbenzimidazol-1-yl)acetate
CID 129231017
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-5-methoxybenzimidazol-1-yl)acetate
CID 129230641
[(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,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate
CID 129230703
[(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)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate
CID 129230422
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-indol-1-ylacetate
CID 101189458
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(E)-prop-1-enyl]benzimidazol-3-ium-1-yl]acetate
CID 129230805
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-bromophenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate iodide
CID 159207063
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate
CID 6541184
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(3-methylphenyl)benzimidazol-3-ium-1-yl]acetate iodide
CID 159217590

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate?
The IUPAC name of [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate (CID 129230372) is [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate.
What is the SMILES notation for [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate?
The canonical SMILES for [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate is CCc1nc2ccccc2n1CC(=O)OC1C[C@@H](C)CCC1C(C)C.
What is the InChIKey of [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate?
The InChIKey is CEQBEARYCNVICJ-LYGPFTKASA-N. The full InChI is InChI=1S/C21H30N2O2/c1-5-20-22-17-8-6-7-9-18(17)23(20)13-21(24)25-19-12-15(4)10-11-16(19)14(2)3/h6-9,14-16,19H,5,10-13H2,1-4H3/t15-,16?,19?/m0/s1.
What are the key properties of [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate?
[(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate has a molecular weight of 342.48 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate is sourced from PubChem (CID 129230372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).