[2-(4-cyanoanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate

C25H28N4O2 — CID 175026516

IUPAC[2-(4-cyanoanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)nc(Nc1ccc(C#N)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C25H28N4O2/c1-16-11-20(14-25(3,4)13-16)29-23-10-9-21(31-17(2)30)12-22(23)28-24(29)27-19-7-5-18(15-26)6-8-19/h5-10,12,16,20H,11,13-14H2,1-4H3,(H,27,28)/t16-,20+/m1/s1
InChIKeyFPTBLHBDUBZWTN-UZLBHIALSA-N
MW416.53 g/mol
LogP5.96
Rot. Bonds4

About [2-(4-cyanoanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate

[2-(4-cyanoanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate (PubChem CID 175026516) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate
PubChem CID175026516
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name[2-(4-cyanoanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)nc(Nc1ccc(C#N)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C25H28N4O2/c1-16-11-20(14-25(3,4)13-16)29-23-10-9-21(31-17(2)30)12-22(23)28-24(29)27-19-7-5-18(15-26)6-8-19/h5-10,12,16,20H,11,13-14H2,1-4H3,(H,27,28)/t16-,20+/m1/s1
InChIKeyFPTBLHBDUBZWTN-UZLBHIALSA-N
XLogP5.96
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate?
The IUPAC name of [2-(4-cyanoanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate (CID 175026516) is [2-(4-cyanoanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate.
What is the SMILES notation for [2-(4-cyanoanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate?
The canonical SMILES for [2-(4-cyanoanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate is CC(=O)Oc1ccc2c(c1)nc(Nc1ccc(C#N)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1.
What is the InChIKey of [2-(4-cyanoanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate?
The InChIKey is FPTBLHBDUBZWTN-UZLBHIALSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-16-11-20(14-25(3,4)13-16)29-23-10-9-21(31-17(2)30)12-22(23)28-24(29)27-19-7-5-18(15-26)6-8-19/h5-10,12,16,20H,11,13-14H2,1-4H3,(H,27,28)/t16-,20+/m1/s1.
What are the key properties of [2-(4-cyanoanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate?
[2-(4-cyanoanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate has a molecular weight of 416.53 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate is sourced from PubChem (CID 175026516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).