methyl 6-methyl-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate

C28H37N3O3 — CID 118318425

IUPACmethyl 6-methyl-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(Nc3ccc(OC(C)C)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2cc1C
InChIInChI=1S/C28H37N3O3/c1-17(2)34-22-10-8-20(9-11-22)29-27-30-24-14-23(26(32)33-7)19(4)13-25(24)31(27)21-12-18(3)15-28(5,6)16-21/h8-11,13-14,17-18,21H,12,15-16H2,1-7H3,(H,29,30)/t18-,21+/m1/s1
InChIKeyAMVNPFVZOMKHPF-NQIIRXRSSA-N
MW463.62 g/mol
LogP7.05
Rot. Bonds6

About methyl 6-methyl-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate

methyl 6-methyl-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate (PubChem CID 118318425) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is methyl 6-methyl-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
PubChem CID118318425
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Namemethyl 6-methyl-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(Nc3ccc(OC(C)C)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2cc1C
InChIInChI=1S/C28H37N3O3/c1-17(2)34-22-10-8-20(9-11-22)29-27-30-24-14-23(26(32)33-7)19(4)13-25(24)31(27)21-12-18(3)15-28(5,6)16-21/h8-11,13-14,17-18,21H,12,15-16H2,1-7H3,(H,29,30)/t18-,21+/m1/s1
InChIKeyAMVNPFVZOMKHPF-NQIIRXRSSA-N
XLogP7.05
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-methyl-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate (CID 118318425) is methyl 6-methyl-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-methyl-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate is COC(=O)c1cc2nc(Nc3ccc(OC(C)C)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2cc1C.
What is the InChIKey of methyl 6-methyl-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The InChIKey is AMVNPFVZOMKHPF-NQIIRXRSSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-17(2)34-22-10-8-20(9-11-22)29-27-30-24-14-23(26(32)33-7)19(4)13-25(24)31(27)21-12-18(3)15-28(5,6)16-21/h8-11,13-14,17-18,21H,12,15-16H2,1-7H3,(H,29,30)/t18-,21+/m1/s1.
What are the key properties of methyl 6-methyl-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
methyl 6-methyl-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate has a molecular weight of 463.62 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 118318425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).