4-[2-(4-tert-butylcyclohexyl)benzimidazol-1-yl]-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butan-2-one

C31H46N2O — CID 162478322

IUPAC4-[2-(4-tert-butylcyclohexyl)benzimidazol-1-yl]-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butan-2-one
SMILESCC(C)(C)C1CCC(c2nc3ccccc3n2CCC(=O)C[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1
InChIInChI=1S/C31H46N2O/c1-29(2,3)22-13-11-21(12-14-22)28-32-26-9-7-8-10-27(26)33(28)18-16-25(34)20-24-19-23-15-17-31(24,6)30(23,4)5/h7-10,21-24H,11-20H2,1-6H3/t21?,22?,23-,24+,31+/m1/s1
InChIKeyAQHSMNQTEFCQND-QWKKNQMVSA-N
MW462.72 g/mol
LogP8.17
Rot. Bonds6

About 4-[2-(4-tert-butylcyclohexyl)benzimidazol-1-yl]-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butan-2-one

4-[2-(4-tert-butylcyclohexyl)benzimidazol-1-yl]-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butan-2-one (PubChem CID 162478322) has the molecular formula C31H46N2O and a molecular weight of 462.72 g/mol. Its IUPAC name is 4-[2-(4-tert-butylcyclohexyl)benzimidazol-1-yl]-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butan-2-one.

Molecular Properties

Compound Name4-[2-(4-tert-butylcyclohexyl)benzimidazol-1-yl]-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butan-2-one
PubChem CID162478322
Molecular FormulaC31H46N2O
Molecular Weight462.72 g/mol
Exact Mass462.36
IUPAC Name4-[2-(4-tert-butylcyclohexyl)benzimidazol-1-yl]-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butan-2-one
SMILESCC(C)(C)C1CCC(c2nc3ccccc3n2CCC(=O)C[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1
InChIInChI=1S/C31H46N2O/c1-29(2,3)22-13-11-21(12-14-22)28-32-26-9-7-8-10-27(26)33(28)18-16-25(34)20-24-19-23-15-17-31(24,6)30(23,4)5/h7-10,21-24H,11-20H2,1-6H3/t21?,22?,23-,24+,31+/m1/s1
InChIKeyAQHSMNQTEFCQND-QWKKNQMVSA-N
XLogP8.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-(4-tert-butylcyclohexyl)benzimidazol-1-yl]-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylcyclohexyl)benzimidazol-1-yl]-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butan-2-one?
The IUPAC name of 4-[2-(4-tert-butylcyclohexyl)benzimidazol-1-yl]-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butan-2-one (CID 162478322) is 4-[2-(4-tert-butylcyclohexyl)benzimidazol-1-yl]-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butan-2-one.
What is the SMILES notation for 4-[2-(4-tert-butylcyclohexyl)benzimidazol-1-yl]-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butan-2-one?
The canonical SMILES for 4-[2-(4-tert-butylcyclohexyl)benzimidazol-1-yl]-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butan-2-one is CC(C)(C)C1CCC(c2nc3ccccc3n2CCC(=O)C[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1.
What is the InChIKey of 4-[2-(4-tert-butylcyclohexyl)benzimidazol-1-yl]-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butan-2-one?
The InChIKey is AQHSMNQTEFCQND-QWKKNQMVSA-N. The full InChI is InChI=1S/C31H46N2O/c1-29(2,3)22-13-11-21(12-14-22)28-32-26-9-7-8-10-27(26)33(28)18-16-25(34)20-24-19-23-15-17-31(24,6)30(23,4)5/h7-10,21-24H,11-20H2,1-6H3/t21?,22?,23-,24+,31+/m1/s1.
What are the key properties of 4-[2-(4-tert-butylcyclohexyl)benzimidazol-1-yl]-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butan-2-one?
4-[2-(4-tert-butylcyclohexyl)benzimidazol-1-yl]-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butan-2-one has a molecular weight of 462.72 g/mol, XLogP of 8.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylcyclohexyl)benzimidazol-1-yl]-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butan-2-one is sourced from PubChem (CID 162478322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).