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

C30H43N3O — CID 135221588

IUPAC2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]propan-2-ol
SMILESCC(C)c1ccc(Nc2nc3cc(CC(C)(C)O)ccc3n2[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C30H43N3O/c1-19(2)23-10-12-24(13-11-23)31-29-32-26-17-22(18-30(6,7)34)9-15-27(26)33(29)28-16-21(5)8-14-25(28)20(3)4/h9-13,15,17,19-21,25,28,34H,8,14,16,18H2,1-7H3,(H,31,32)/t21-,25+,28-/m1/s1
InChIKeySXUSTENSLCDHFO-AHCMPFEKSA-N
MW461.69 g/mol
LogP7.85
Rot. Bonds7

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

2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]propan-2-ol (PubChem CID 135221588) has the molecular formula C30H43N3O and a molecular weight of 461.69 g/mol. Its IUPAC name is 2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]propan-2-ol
PubChem CID135221588
Molecular FormulaC30H43N3O
Molecular Weight461.69 g/mol
Exact Mass461.34
IUPAC Name2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]propan-2-ol
SMILESCC(C)c1ccc(Nc2nc3cc(CC(C)(C)O)ccc3n2[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C30H43N3O/c1-19(2)23-10-12-24(13-11-23)31-29-32-26-17-22(18-30(6,7)34)9-15-27(26)33(29)28-16-21(5)8-14-25(28)20(3)4/h9-13,15,17,19-21,25,28,34H,8,14,16,18H2,1-7H3,(H,31,32)/t21-,25+,28-/m1/s1
InChIKeySXUSTENSLCDHFO-AHCMPFEKSA-N
XLogP7.85
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]propan-2-ol (CID 135221588) is 2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]propan-2-ol is CC(C)c1ccc(Nc2nc3cc(CC(C)(C)O)ccc3n2[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1.
What is the InChIKey of 2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]propan-2-ol?
The InChIKey is SXUSTENSLCDHFO-AHCMPFEKSA-N. The full InChI is InChI=1S/C30H43N3O/c1-19(2)23-10-12-24(13-11-23)31-29-32-26-17-22(18-30(6,7)34)9-15-27(26)33(29)28-16-21(5)8-14-25(28)20(3)4/h9-13,15,17,19-21,25,28,34H,8,14,16,18H2,1-7H3,(H,31,32)/t21-,25+,28-/m1/s1.
What are the key properties of 2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]propan-2-ol?
2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]propan-2-ol has a molecular weight of 461.69 g/mol, XLogP of 7.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]propan-2-ol is sourced from PubChem (CID 135221588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).