2-[[(3S,4R)-3-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol

C21H25N3O2 — CID 69365114

IUPAC2-[[(3S,4R)-3-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol
SMILESCc1ccc(C[C@@H]2CCN(Cc3nc4ccc(O)cc4[nH]3)C[C@H]2O)cc1
InChIInChI=1S/C21H25N3O2/c1-14-2-4-15(5-3-14)10-16-8-9-24(12-20(16)26)13-21-22-18-7-6-17(25)11-19(18)23-21/h2-7,11,16,20,25-26H,8-10,12-13H2,1H3,(H,22,23)/t16-,20+/m0/s1
InChIKeyGPPVIWFJSUONMR-OXJNMPFZSA-N
MW351.45 g/mol
LogP3.00
Rot. Bonds4

About 2-[[(3S,4R)-3-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol

2-[[(3S,4R)-3-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol (PubChem CID 69365114) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[[(3S,4R)-3-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol.

Molecular Properties

Compound Name2-[[(3S,4R)-3-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol
PubChem CID69365114
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name2-[[(3S,4R)-3-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol
SMILESCc1ccc(C[C@@H]2CCN(Cc3nc4ccc(O)cc4[nH]3)C[C@H]2O)cc1
InChIInChI=1S/C21H25N3O2/c1-14-2-4-15(5-3-14)10-16-8-9-24(12-20(16)26)13-21-22-18-7-6-17(25)11-19(18)23-21/h2-7,11,16,20,25-26H,8-10,12-13H2,1H3,(H,22,23)/t16-,20+/m0/s1
InChIKeyGPPVIWFJSUONMR-OXJNMPFZSA-N
XLogP3.00
TPSA72.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-3-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol?
The IUPAC name of 2-[[(3S,4R)-3-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol (CID 69365114) is 2-[[(3S,4R)-3-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol.
What is the SMILES notation for 2-[[(3S,4R)-3-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol?
The canonical SMILES for 2-[[(3S,4R)-3-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol is Cc1ccc(C[C@@H]2CCN(Cc3nc4ccc(O)cc4[nH]3)C[C@H]2O)cc1.
What is the InChIKey of 2-[[(3S,4R)-3-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol?
The InChIKey is GPPVIWFJSUONMR-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-14-2-4-15(5-3-14)10-16-8-9-24(12-20(16)26)13-21-22-18-7-6-17(25)11-19(18)23-21/h2-7,11,16,20,25-26H,8-10,12-13H2,1H3,(H,22,23)/t16-,20+/m0/s1.
What are the key properties of 2-[[(3S,4R)-3-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol?
2-[[(3S,4R)-3-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol has a molecular weight of 351.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-3-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol is sourced from PubChem (CID 69365114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).