(2S)-1-(benzimidazol-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol

C20H30N2O2 — CID 124867516

IUPAC(2S)-1-(benzimidazol-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)Cn1cnc2ccccc21
InChIInChI=1S/C20H30N2O2/c1-14(2)17-9-8-15(3)10-20(17)24-12-16(23)11-22-13-21-18-6-4-5-7-19(18)22/h4-7,13-17,20,23H,8-12H2,1-3H3/t15-,16+,17-,20-/m1/s1
InChIKeyINSVNFOTLBAHCA-AXVVYFOYSA-N
MW330.47 g/mol
LogP3.87
Rot. Bonds6

About (2S)-1-(benzimidazol-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol

(2S)-1-(benzimidazol-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol (PubChem CID 124867516) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (2S)-1-(benzimidazol-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(benzimidazol-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
PubChem CID124867516
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(2S)-1-(benzimidazol-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)Cn1cnc2ccccc21
InChIInChI=1S/C20H30N2O2/c1-14(2)17-9-8-15(3)10-20(17)24-12-16(23)11-22-13-21-18-6-4-5-7-19(18)22/h4-7,13-17,20,23H,8-12H2,1-3H3/t15-,16+,17-,20-/m1/s1
InChIKeyINSVNFOTLBAHCA-AXVVYFOYSA-N
XLogP3.87
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzimidazol-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol?
The IUPAC name of (2S)-1-(benzimidazol-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol (CID 124867516) is (2S)-1-(benzimidazol-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol.
What is the SMILES notation for (2S)-1-(benzimidazol-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol?
The canonical SMILES for (2S)-1-(benzimidazol-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)Cn1cnc2ccccc21.
What is the InChIKey of (2S)-1-(benzimidazol-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol?
The InChIKey is INSVNFOTLBAHCA-AXVVYFOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-14(2)17-9-8-15(3)10-20(17)24-12-16(23)11-22-13-21-18-6-4-5-7-19(18)22/h4-7,13-17,20,23H,8-12H2,1-3H3/t15-,16+,17-,20-/m1/s1.
What are the key properties of (2S)-1-(benzimidazol-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol?
(2S)-1-(benzimidazol-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol has a molecular weight of 330.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzimidazol-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 124867516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).