2-methyl-4-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]butan-2-ol

C31H45N3O — CID 135221590

IUPAC2-methyl-4-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]butan-2-ol
SMILESCC(C)c1ccc(Nc2nc3cc(CCC(C)(C)O)ccc3n2[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C31H45N3O/c1-20(2)24-10-12-25(13-11-24)32-30-33-27-19-23(16-17-31(6,7)35)9-15-28(27)34(30)29-18-22(5)8-14-26(29)21(3)4/h9-13,15,19-22,26,29,35H,8,14,16-18H2,1-7H3,(H,32,33)/t22-,26+,29-/m1/s1
InChIKeyJPSSWXCZWRFZCN-GNPWNAQMSA-N
MW475.72 g/mol
LogP8.24
Rot. Bonds8

About 2-methyl-4-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]butan-2-ol

2-methyl-4-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]butan-2-ol (PubChem CID 135221590) has the molecular formula C31H45N3O and a molecular weight of 475.72 g/mol. Its IUPAC name is 2-methyl-4-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name2-methyl-4-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]butan-2-ol
PubChem CID135221590
Molecular FormulaC31H45N3O
Molecular Weight475.72 g/mol
Exact Mass475.36
IUPAC Name2-methyl-4-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]butan-2-ol
SMILESCC(C)c1ccc(Nc2nc3cc(CCC(C)(C)O)ccc3n2[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C31H45N3O/c1-20(2)24-10-12-25(13-11-24)32-30-33-27-19-23(16-17-31(6,7)35)9-15-28(27)34(30)29-18-22(5)8-14-26(29)21(3)4/h9-13,15,19-22,26,29,35H,8,14,16-18H2,1-7H3,(H,32,33)/t22-,26+,29-/m1/s1
InChIKeyJPSSWXCZWRFZCN-GNPWNAQMSA-N
XLogP8.24
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.72
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]butan-2-ol?
The IUPAC name of 2-methyl-4-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]butan-2-ol (CID 135221590) is 2-methyl-4-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]butan-2-ol.
What is the SMILES notation for 2-methyl-4-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]butan-2-ol?
The canonical SMILES for 2-methyl-4-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]butan-2-ol is CC(C)c1ccc(Nc2nc3cc(CCC(C)(C)O)ccc3n2[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1.
What is the InChIKey of 2-methyl-4-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]butan-2-ol?
The InChIKey is JPSSWXCZWRFZCN-GNPWNAQMSA-N. The full InChI is InChI=1S/C31H45N3O/c1-20(2)24-10-12-25(13-11-24)32-30-33-27-19-23(16-17-31(6,7)35)9-15-28(27)34(30)29-18-22(5)8-14-26(29)21(3)4/h9-13,15,19-22,26,29,35H,8,14,16-18H2,1-7H3,(H,32,33)/t22-,26+,29-/m1/s1.
What are the key properties of 2-methyl-4-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]butan-2-ol?
2-methyl-4-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]butan-2-ol has a molecular weight of 475.72 g/mol, XLogP of 8.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]butan-2-ol is sourced from PubChem (CID 135221590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).