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

C29H39N3O — CID 118318274

IUPAC6-cyclobutyloxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESCC(C)c1ccc(Nc2nc3ccc(OC4CCC4)cc3n2[C@H]2C[C@@H](C)CC(C)(C)C2)cc1
InChIInChI=1S/C29H39N3O/c1-19(2)21-9-11-22(12-10-21)30-28-31-26-14-13-25(33-24-7-6-8-24)16-27(26)32(28)23-15-20(3)17-29(4,5)18-23/h9-14,16,19-20,23-24H,6-8,15,17-18H2,1-5H3,(H,30,31)/t20-,23+/m1/s1
InChIKeyXWOSICNXSQRLER-OFNKIYASSA-N
MW445.65 g/mol
LogP8.22
Rot. Bonds6

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

6-cyclobutyloxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (PubChem CID 118318274) has the molecular formula C29H39N3O and a molecular weight of 445.65 g/mol. Its IUPAC name is 6-cyclobutyloxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.

Molecular Properties

Compound Name6-cyclobutyloxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
PubChem CID118318274
Molecular FormulaC29H39N3O
Molecular Weight445.65 g/mol
Exact Mass445.31
IUPAC Name6-cyclobutyloxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESCC(C)c1ccc(Nc2nc3ccc(OC4CCC4)cc3n2[C@H]2C[C@@H](C)CC(C)(C)C2)cc1
InChIInChI=1S/C29H39N3O/c1-19(2)21-9-11-22(12-10-21)30-28-31-26-14-13-25(33-24-7-6-8-24)16-27(26)32(28)23-15-20(3)17-29(4,5)18-23/h9-14,16,19-20,23-24H,6-8,15,17-18H2,1-5H3,(H,30,31)/t20-,23+/m1/s1
InChIKeyXWOSICNXSQRLER-OFNKIYASSA-N
XLogP8.22
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyloxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The IUPAC name of 6-cyclobutyloxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (CID 118318274) is 6-cyclobutyloxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.
What is the SMILES notation for 6-cyclobutyloxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The canonical SMILES for 6-cyclobutyloxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is CC(C)c1ccc(Nc2nc3ccc(OC4CCC4)cc3n2[C@H]2C[C@@H](C)CC(C)(C)C2)cc1.
What is the InChIKey of 6-cyclobutyloxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The InChIKey is XWOSICNXSQRLER-OFNKIYASSA-N. The full InChI is InChI=1S/C29H39N3O/c1-19(2)21-9-11-22(12-10-21)30-28-31-26-14-13-25(33-24-7-6-8-24)16-27(26)32(28)23-15-20(3)17-29(4,5)18-23/h9-14,16,19-20,23-24H,6-8,15,17-18H2,1-5H3,(H,30,31)/t20-,23+/m1/s1.
What are the key properties of 6-cyclobutyloxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
6-cyclobutyloxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine has a molecular weight of 445.65 g/mol, XLogP of 8.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobutyloxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is sourced from PubChem (CID 118318274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).