[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate

C29H38N2O2 — CID 129230634

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c(-c2ccc(C(C)(C)C)cc2)nc2ccccc21
InChIInChI=1S/C29H38N2O2/c1-19(2)23-16-11-20(3)17-26(23)33-27(32)18-31-25-10-8-7-9-24(25)30-28(31)21-12-14-22(15-13-21)29(4,5)6/h7-10,12-15,19-20,23,26H,11,16-18H2,1-6H3/t20-,23+,26-/m1/s1
InChIKeyPQOZBTFEQYPMGP-UVWWXKGLSA-N
MW446.64 g/mol
LogP7.00
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate (PubChem CID 129230634) has the molecular formula C29H38N2O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate
PubChem CID129230634
Molecular FormulaC29H38N2O2
Molecular Weight446.64 g/mol
Exact Mass446.29
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c(-c2ccc(C(C)(C)C)cc2)nc2ccccc21
InChIInChI=1S/C29H38N2O2/c1-19(2)23-16-11-20(3)17-26(23)33-27(32)18-31-25-10-8-7-9-24(25)30-28(31)21-12-14-22(15-13-21)29(4,5)6/h7-10,12-15,19-20,23,26H,11,16-18H2,1-6H3/t20-,23+,26-/m1/s1
InChIKeyPQOZBTFEQYPMGP-UVWWXKGLSA-N
XLogP7.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate
CID 129230731
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate
CID 129230703
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate
CID 129230422
[(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate
CID 129230372
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[4-[2-[prop-2-ynyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]acetyl]oxyphenyl]benzimidazol-1-yl]acetate
CID 129231100
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-3-ium-1-yl]acetate iodide
CID 159885659
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-indol-1-ylacetate
CID 101189458
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-bromophenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate iodide
CID 159207063
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(3-methylphenyl)benzimidazol-3-ium-1-yl]acetate iodide
CID 159217590
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(E)-prop-1-enyl]benzimidazol-3-ium-1-yl]acetate
CID 129230805
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-bromo-2-ethylbenzimidazol-1-yl)acetate
CID 129231017
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate
CID 149190489

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate (CID 129230634) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c(-c2ccc(C(C)(C)C)cc2)nc2ccccc21.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate?
The InChIKey is PQOZBTFEQYPMGP-UVWWXKGLSA-N. The full InChI is InChI=1S/C29H38N2O2/c1-19(2)23-16-11-20(3)17-26(23)33-27(32)18-31-25-10-8-7-9-24(25)30-28(31)21-12-14-22(15-13-21)29(4,5)6/h7-10,12-15,19-20,23,26H,11,16-18H2,1-6H3/t20-,23+,26-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate has a molecular weight of 446.64 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 129230634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).