methyl 4-[[1-[(1S)-3,3-dimethylcyclohexyl]benzimidazol-2-yl]amino]benzoate

C23H27N3O2 — CID 137447038

IUPACmethyl 4-[[1-[(1S)-3,3-dimethylcyclohexyl]benzimidazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3ccccc3n2[C@H]2CCCC(C)(C)C2)cc1
InChIInChI=1S/C23H27N3O2/c1-23(2)14-6-7-18(15-23)26-20-9-5-4-8-19(20)25-22(26)24-17-12-10-16(11-13-17)21(27)28-3/h4-5,8-13,18H,6-7,14-15H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKeyYHKRDCWDUVDFLF-SFHVURJKSA-N
MW377.49 g/mol
LogP5.71
Rot. Bonds4

About methyl 4-[[1-[(1S)-3,3-dimethylcyclohexyl]benzimidazol-2-yl]amino]benzoate

methyl 4-[[1-[(1S)-3,3-dimethylcyclohexyl]benzimidazol-2-yl]amino]benzoate (PubChem CID 137447038) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is methyl 4-[[1-[(1S)-3,3-dimethylcyclohexyl]benzimidazol-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[(1S)-3,3-dimethylcyclohexyl]benzimidazol-2-yl]amino]benzoate
PubChem CID137447038
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Namemethyl 4-[[1-[(1S)-3,3-dimethylcyclohexyl]benzimidazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3ccccc3n2[C@H]2CCCC(C)(C)C2)cc1
InChIInChI=1S/C23H27N3O2/c1-23(2)14-6-7-18(15-23)26-20-9-5-4-8-19(20)25-22(26)24-17-12-10-16(11-13-17)21(27)28-3/h4-5,8-13,18H,6-7,14-15H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKeyYHKRDCWDUVDFLF-SFHVURJKSA-N
XLogP5.71
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[1-[(1S)-3,3-dimethylcyclohexyl]benzimidazol-2-yl]amino]benzoate with MolForge

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Related Compounds

N-(2,4-diethylphenyl)-1-[(1S)-3,3-dimethylcyclohexyl]benzimidazol-2-amine
CID 146174514
(2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 137446837
3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 123745051
N-[1-[4-[(1-cyclohexylbenzimidazol-2-yl)amino]phenyl]ethenyl]hydroxylamine
CID 149197235
2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 123809386
[4-[[1-(3,3-dimethylcyclohexyl)-5-[2-(3-methylanilino)-2-oxoethoxy]benzimidazol-2-yl]amino]phenyl] hypofluorite
CID 139419753
N-[4-[(1-cyclopentylbenzimidazol-2-yl)amino]phenyl]-2-(dimethylamino)acetamide
CID 73051603
methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 130363770
2,2,2-trifluoro-N-[4-[[1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-yl]amino]phenyl]acetamide
CID 162596237
methyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate
CID 162572021
N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118310390
methyl (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-6-fluoro-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]propanoate
CID 162596238

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(1S)-3,3-dimethylcyclohexyl]benzimidazol-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[1-[(1S)-3,3-dimethylcyclohexyl]benzimidazol-2-yl]amino]benzoate (CID 137447038) is methyl 4-[[1-[(1S)-3,3-dimethylcyclohexyl]benzimidazol-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-[(1S)-3,3-dimethylcyclohexyl]benzimidazol-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-[(1S)-3,3-dimethylcyclohexyl]benzimidazol-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc3ccccc3n2[C@H]2CCCC(C)(C)C2)cc1.
What is the InChIKey of methyl 4-[[1-[(1S)-3,3-dimethylcyclohexyl]benzimidazol-2-yl]amino]benzoate?
The InChIKey is YHKRDCWDUVDFLF-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-23(2)14-6-7-18(15-23)26-20-9-5-4-8-19(20)25-22(26)24-17-12-10-16(11-13-17)21(27)28-3/h4-5,8-13,18H,6-7,14-15H2,1-3H3,(H,24,25)/t18-/m0/s1.
What are the key properties of methyl 4-[[1-[(1S)-3,3-dimethylcyclohexyl]benzimidazol-2-yl]amino]benzoate?
methyl 4-[[1-[(1S)-3,3-dimethylcyclohexyl]benzimidazol-2-yl]amino]benzoate has a molecular weight of 377.49 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(1S)-3,3-dimethylcyclohexyl]benzimidazol-2-yl]amino]benzoate is sourced from PubChem (CID 137447038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).