2-(4-propan-2-ylanilino)-3-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carbonitrile

C26H32N4 — CID 123181636

IUPAC2-(4-propan-2-ylanilino)-3-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carbonitrile
SMILESCC1CC(n2c(Nc3ccc(C(C)C)cc3)nc3ccc(C#N)cc32)CC(C)(C)C1
InChIInChI=1S/C26H32N4/c1-17(2)20-7-9-21(10-8-20)28-25-29-23-11-6-19(16-27)13-24(23)30(25)22-12-18(3)14-26(4,5)15-22/h6-11,13,17-18,22H,12,14-15H2,1-5H3,(H,28,29)
InChIKeyJCRKTUJKLMNSMZ-UHFFFAOYSA-N
MW400.57 g/mol
LogP7.16
Rot. Bonds4

About 2-(4-propan-2-ylanilino)-3-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carbonitrile

2-(4-propan-2-ylanilino)-3-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carbonitrile (PubChem CID 123181636) has the molecular formula C26H32N4 and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-(4-propan-2-ylanilino)-3-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(4-propan-2-ylanilino)-3-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carbonitrile
PubChem CID123181636
Molecular FormulaC26H32N4
Molecular Weight400.57 g/mol
Exact Mass400.26
IUPAC Name2-(4-propan-2-ylanilino)-3-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carbonitrile
SMILESCC1CC(n2c(Nc3ccc(C(C)C)cc3)nc3ccc(C#N)cc32)CC(C)(C)C1
InChIInChI=1S/C26H32N4/c1-17(2)20-7-9-21(10-8-20)28-25-29-23-11-6-19(16-27)13-24(23)30(25)22-12-18(3)14-26(4,5)15-22/h6-11,13,17-18,22H,12,14-15H2,1-5H3,(H,28,29)
InChIKeyJCRKTUJKLMNSMZ-UHFFFAOYSA-N
XLogP7.16
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylanilino)-3-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(4-propan-2-ylanilino)-3-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carbonitrile (CID 123181636) is 2-(4-propan-2-ylanilino)-3-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(4-propan-2-ylanilino)-3-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(4-propan-2-ylanilino)-3-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carbonitrile is CC1CC(n2c(Nc3ccc(C(C)C)cc3)nc3ccc(C#N)cc32)CC(C)(C)C1.
What is the InChIKey of 2-(4-propan-2-ylanilino)-3-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carbonitrile?
The InChIKey is JCRKTUJKLMNSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4/c1-17(2)20-7-9-21(10-8-20)28-25-29-23-11-6-19(16-27)13-24(23)30(25)22-12-18(3)14-26(4,5)15-22/h6-11,13,17-18,22H,12,14-15H2,1-5H3,(H,28,29).
What are the key properties of 2-(4-propan-2-ylanilino)-3-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carbonitrile?
2-(4-propan-2-ylanilino)-3-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carbonitrile has a molecular weight of 400.57 g/mol, XLogP of 7.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylanilino)-3-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 123181636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).