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

C29H41N3O — CID 135221584

IUPAC2-[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(C(C)(C)O)ccc3n2[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C29H41N3O/c1-18(2)21-9-12-23(13-10-21)30-28-31-25-17-22(29(6,7)33)11-15-26(25)32(28)27-16-20(5)8-14-24(27)19(3)4/h9-13,15,17-20,24,27,33H,8,14,16H2,1-7H3,(H,30,31)/t20-,24+,27-/m1/s1
InChIKeyLPTDIMLNIOGGDQ-WMVAVLGLSA-N
MW447.67 g/mol
LogP7.76
Rot. Bonds6

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

2-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]propan-2-ol (PubChem CID 135221584) has the molecular formula C29H41N3O and a molecular weight of 447.67 g/mol. Its IUPAC name is 2-[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-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]propan-2-ol
PubChem CID135221584
Molecular FormulaC29H41N3O
Molecular Weight447.67 g/mol
Exact Mass447.32
IUPAC Name2-[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(C(C)(C)O)ccc3n2[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C29H41N3O/c1-18(2)21-9-12-23(13-10-21)30-28-31-25-17-22(29(6,7)33)11-15-26(25)32(28)27-16-20(5)8-14-24(27)19(3)4/h9-13,15,17-20,24,27,33H,8,14,16H2,1-7H3,(H,30,31)/t20-,24+,27-/m1/s1
InChIKeyLPTDIMLNIOGGDQ-WMVAVLGLSA-N
XLogP7.76
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.67
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[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-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]propan-2-ol (CID 135221584) is 2-[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-[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-[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(C(C)(C)O)ccc3n2[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1.
What is the InChIKey of 2-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]propan-2-ol?
The InChIKey is LPTDIMLNIOGGDQ-WMVAVLGLSA-N. The full InChI is InChI=1S/C29H41N3O/c1-18(2)21-9-12-23(13-10-21)30-28-31-25-17-22(29(6,7)33)11-15-26(25)32(28)27-16-20(5)8-14-24(27)19(3)4/h9-13,15,17-20,24,27,33H,8,14,16H2,1-7H3,(H,30,31)/t20-,24+,27-/m1/s1.
What are the key properties of 2-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-ylanilino)benzimidazol-5-yl]propan-2-ol?
2-[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 447.67 g/mol, XLogP of 7.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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 135221584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).