6-ethoxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine

C27H37N3O — CID 118318372

IUPAC6-ethoxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESCCOc1ccc2nc(Nc3ccc(C(C)C)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2c1
InChIInChI=1S/C27H37N3O/c1-7-31-23-12-13-24-25(15-23)30(22-14-19(4)16-27(5,6)17-22)26(29-24)28-21-10-8-20(9-11-21)18(2)3/h8-13,15,18-19,22H,7,14,16-17H2,1-6H3,(H,28,29)/t19-,22+/m1/s1
InChIKeyIAFMHZJOWCTVKA-KNQAVFIVSA-N
MW419.61 g/mol
LogP7.69
Rot. Bonds6

About 6-ethoxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine

6-ethoxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (PubChem CID 118318372) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is 6-ethoxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.

Molecular Properties

Compound Name6-ethoxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
PubChem CID118318372
Molecular FormulaC27H37N3O
Molecular Weight419.61 g/mol
Exact Mass419.29
IUPAC Name6-ethoxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESCCOc1ccc2nc(Nc3ccc(C(C)C)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2c1
InChIInChI=1S/C27H37N3O/c1-7-31-23-12-13-24-25(15-23)30(22-14-19(4)16-27(5,6)17-22)26(29-24)28-21-10-8-20(9-11-21)18(2)3/h8-13,15,18-19,22H,7,14,16-17H2,1-6H3,(H,28,29)/t19-,22+/m1/s1
InChIKeyIAFMHZJOWCTVKA-KNQAVFIVSA-N
XLogP7.69
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The IUPAC name of 6-ethoxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (CID 118318372) is 6-ethoxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.
What is the SMILES notation for 6-ethoxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The canonical SMILES for 6-ethoxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is CCOc1ccc2nc(Nc3ccc(C(C)C)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2c1.
What is the InChIKey of 6-ethoxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The InChIKey is IAFMHZJOWCTVKA-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H37N3O/c1-7-31-23-12-13-24-25(15-23)30(22-14-19(4)16-27(5,6)17-22)26(29-24)28-21-10-8-20(9-11-21)18(2)3/h8-13,15,18-19,22H,7,14,16-17H2,1-6H3,(H,28,29)/t19-,22+/m1/s1.
What are the key properties of 6-ethoxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
6-ethoxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine has a molecular weight of 419.61 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is sourced from PubChem (CID 118318372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).