1-[(3R,4R)-4-(2,5-dimethylbenzimidazol-1-yl)piperidin-3-yl]oxy-2-methylpropan-2-ol

C18H27N3O2 — CID 68507642

IUPAC1-[(3R,4R)-4-(2,5-dimethylbenzimidazol-1-yl)piperidin-3-yl]oxy-2-methylpropan-2-ol
SMILESCc1ccc2c(c1)nc(C)n2[C@@H]1CCNC[C@H]1OCC(C)(C)O
InChIInChI=1S/C18H27N3O2/c1-12-5-6-15-14(9-12)20-13(2)21(15)16-7-8-19-10-17(16)23-11-18(3,4)22/h5-6,9,16-17,19,22H,7-8,10-11H2,1-4H3/t16-,17-/m1/s1
InChIKeyNYVRSIYOFWFRGC-IAGOWNOFSA-N
MW317.43 g/mol
LogP2.34
Rot. Bonds4

About 1-[(3R,4R)-4-(2,5-dimethylbenzimidazol-1-yl)piperidin-3-yl]oxy-2-methylpropan-2-ol

1-[(3R,4R)-4-(2,5-dimethylbenzimidazol-1-yl)piperidin-3-yl]oxy-2-methylpropan-2-ol (PubChem CID 68507642) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(3R,4R)-4-(2,5-dimethylbenzimidazol-1-yl)piperidin-3-yl]oxy-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(3R,4R)-4-(2,5-dimethylbenzimidazol-1-yl)piperidin-3-yl]oxy-2-methylpropan-2-ol
PubChem CID68507642
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[(3R,4R)-4-(2,5-dimethylbenzimidazol-1-yl)piperidin-3-yl]oxy-2-methylpropan-2-ol
SMILESCc1ccc2c(c1)nc(C)n2[C@@H]1CCNC[C@H]1OCC(C)(C)O
InChIInChI=1S/C18H27N3O2/c1-12-5-6-15-14(9-12)20-13(2)21(15)16-7-8-19-10-17(16)23-11-18(3,4)22/h5-6,9,16-17,19,22H,7-8,10-11H2,1-4H3/t16-,17-/m1/s1
InChIKeyNYVRSIYOFWFRGC-IAGOWNOFSA-N
XLogP2.34
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-(2,5-dimethylbenzimidazol-1-yl)piperidin-3-yl]oxy-2-methylpropan-2-ol?
The IUPAC name of 1-[(3R,4R)-4-(2,5-dimethylbenzimidazol-1-yl)piperidin-3-yl]oxy-2-methylpropan-2-ol (CID 68507642) is 1-[(3R,4R)-4-(2,5-dimethylbenzimidazol-1-yl)piperidin-3-yl]oxy-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(3R,4R)-4-(2,5-dimethylbenzimidazol-1-yl)piperidin-3-yl]oxy-2-methylpropan-2-ol?
The canonical SMILES for 1-[(3R,4R)-4-(2,5-dimethylbenzimidazol-1-yl)piperidin-3-yl]oxy-2-methylpropan-2-ol is Cc1ccc2c(c1)nc(C)n2[C@@H]1CCNC[C@H]1OCC(C)(C)O.
What is the InChIKey of 1-[(3R,4R)-4-(2,5-dimethylbenzimidazol-1-yl)piperidin-3-yl]oxy-2-methylpropan-2-ol?
The InChIKey is NYVRSIYOFWFRGC-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-12-5-6-15-14(9-12)20-13(2)21(15)16-7-8-19-10-17(16)23-11-18(3,4)22/h5-6,9,16-17,19,22H,7-8,10-11H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-(2,5-dimethylbenzimidazol-1-yl)piperidin-3-yl]oxy-2-methylpropan-2-ol?
1-[(3R,4R)-4-(2,5-dimethylbenzimidazol-1-yl)piperidin-3-yl]oxy-2-methylpropan-2-ol has a molecular weight of 317.43 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-(2,5-dimethylbenzimidazol-1-yl)piperidin-3-yl]oxy-2-methylpropan-2-ol is sourced from PubChem (CID 68507642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).