methyl 2-(4-tert-butylanilino)-1-(3,5-dimethylcyclohexyl)benzimidazole-5-carboxylate

C27H35N3O2 — CID 144901671

IUPACmethyl 2-(4-tert-butylanilino)-1-(3,5-dimethylcyclohexyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1ccc(C(C)(C)C)cc1)n2C1CC(C)CC(C)C1
InChIInChI=1S/C27H35N3O2/c1-17-13-18(2)15-22(14-17)30-24-12-7-19(25(31)32-6)16-23(24)29-26(30)28-21-10-8-20(9-11-21)27(3,4)5/h7-12,16-18,22H,13-15H2,1-6H3,(H,28,29)
InChIKeyLPXZCELWKVXRIY-UHFFFAOYSA-N
MW433.60 g/mol
LogP6.86
Rot. Bonds4

About methyl 2-(4-tert-butylanilino)-1-(3,5-dimethylcyclohexyl)benzimidazole-5-carboxylate

methyl 2-(4-tert-butylanilino)-1-(3,5-dimethylcyclohexyl)benzimidazole-5-carboxylate (PubChem CID 144901671) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is methyl 2-(4-tert-butylanilino)-1-(3,5-dimethylcyclohexyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butylanilino)-1-(3,5-dimethylcyclohexyl)benzimidazole-5-carboxylate
PubChem CID144901671
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Namemethyl 2-(4-tert-butylanilino)-1-(3,5-dimethylcyclohexyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1ccc(C(C)(C)C)cc1)n2C1CC(C)CC(C)C1
InChIInChI=1S/C27H35N3O2/c1-17-13-18(2)15-22(14-17)30-24-12-7-19(25(31)32-6)16-23(24)29-26(30)28-21-10-8-20(9-11-21)27(3,4)5/h7-12,16-18,22H,13-15H2,1-6H3,(H,28,29)
InChIKeyLPXZCELWKVXRIY-UHFFFAOYSA-N
XLogP6.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate
CID 145203034
2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446873
2-[4-(trifluoromethoxy)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 118318553
methyl 2-[[2-[1-(3,5-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetyl]amino]acetate
CID 144901859
methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 130363770
3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide
CID 145066523
methyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate
CID 162572021
1-[(1R,5R)-3-(hydroxymethyl)-3,5-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 126481775
2-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
CID 123567017
3-(3,5-dimethylcyclohexyl)-N,N-diethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide
CID 145066509
2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
CID 118310469
2-[4-(difluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446836

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butylanilino)-1-(3,5-dimethylcyclohexyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(4-tert-butylanilino)-1-(3,5-dimethylcyclohexyl)benzimidazole-5-carboxylate (CID 144901671) is methyl 2-(4-tert-butylanilino)-1-(3,5-dimethylcyclohexyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-tert-butylanilino)-1-(3,5-dimethylcyclohexyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-tert-butylanilino)-1-(3,5-dimethylcyclohexyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(Nc1ccc(C(C)(C)C)cc1)n2C1CC(C)CC(C)C1.
What is the InChIKey of methyl 2-(4-tert-butylanilino)-1-(3,5-dimethylcyclohexyl)benzimidazole-5-carboxylate?
The InChIKey is LPXZCELWKVXRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-17-13-18(2)15-22(14-17)30-24-12-7-19(25(31)32-6)16-23(24)29-26(30)28-21-10-8-20(9-11-21)27(3,4)5/h7-12,16-18,22H,13-15H2,1-6H3,(H,28,29).
What are the key properties of methyl 2-(4-tert-butylanilino)-1-(3,5-dimethylcyclohexyl)benzimidazole-5-carboxylate?
methyl 2-(4-tert-butylanilino)-1-(3,5-dimethylcyclohexyl)benzimidazole-5-carboxylate has a molecular weight of 433.60 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butylanilino)-1-(3,5-dimethylcyclohexyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 144901671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).