4-[[2-[2-(2,4-dimethylphenyl)phenyl]-1-ethylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid

C31H33N3O3 — CID 176978645

IUPAC4-[[2-[2-(2,4-dimethylphenyl)phenyl]-1-ethylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCn1c(-c2ccccc2-c2ccc(C)cc2C)nc2cc(C(=O)NC3CCC(C(=O)O)CC3)ccc21
InChIInChI=1S/C31H33N3O3/c1-4-34-28-16-12-22(30(35)32-23-13-10-21(11-14-23)31(36)37)18-27(28)33-29(34)26-8-6-5-7-25(26)24-15-9-19(2)17-20(24)3/h5-9,12,15-18,21,23H,4,10-11,13-14H2,1-3H3,(H,32,35)(H,36,37)
InChIKeyLLODFSWSDXCVMR-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.38
Rot. Bonds6

About 4-[[2-[2-(2,4-dimethylphenyl)phenyl]-1-ethylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[2-[2-(2,4-dimethylphenyl)phenyl]-1-ethylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 176978645) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 4-[[2-[2-(2,4-dimethylphenyl)phenyl]-1-ethylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[2-(2,4-dimethylphenyl)phenyl]-1-ethylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID176978645
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name4-[[2-[2-(2,4-dimethylphenyl)phenyl]-1-ethylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCn1c(-c2ccccc2-c2ccc(C)cc2C)nc2cc(C(=O)NC3CCC(C(=O)O)CC3)ccc21
InChIInChI=1S/C31H33N3O3/c1-4-34-28-16-12-22(30(35)32-23-13-10-21(11-14-23)31(36)37)18-27(28)33-29(34)26-8-6-5-7-25(26)24-15-9-19(2)17-20(24)3/h5-9,12,15-18,21,23H,4,10-11,13-14H2,1-3H3,(H,32,35)(H,36,37)
InChIKeyLLODFSWSDXCVMR-UHFFFAOYSA-N
XLogP6.38
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(2,4-dimethylphenyl)phenyl]-1-ethylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[2-(2,4-dimethylphenyl)phenyl]-1-ethylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 176978645) is 4-[[2-[2-(2,4-dimethylphenyl)phenyl]-1-ethylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[2-(2,4-dimethylphenyl)phenyl]-1-ethylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[2-(2,4-dimethylphenyl)phenyl]-1-ethylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid is CCn1c(-c2ccccc2-c2ccc(C)cc2C)nc2cc(C(=O)NC3CCC(C(=O)O)CC3)ccc21.
What is the InChIKey of 4-[[2-[2-(2,4-dimethylphenyl)phenyl]-1-ethylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is LLODFSWSDXCVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-4-34-28-16-12-22(30(35)32-23-13-10-21(11-14-23)31(36)37)18-27(28)33-29(34)26-8-6-5-7-25(26)24-15-9-19(2)17-20(24)3/h5-9,12,15-18,21,23H,4,10-11,13-14H2,1-3H3,(H,32,35)(H,36,37).
What are the key properties of 4-[[2-[2-(2,4-dimethylphenyl)phenyl]-1-ethylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-[2-(2,4-dimethylphenyl)phenyl]-1-ethylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 495.62 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(2,4-dimethylphenyl)phenyl]-1-ethylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 176978645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).