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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(piperazin-1-ylmethyl)-3H-benzimidazol-5-ol
CID 81431285
(3R,4R)-1-[(6-bromo-1H-benzimidazol-2-yl)methyl]-4-methylpiperidin-3-ol
CID 99715280
1-(1H-benzimidazol-2-ylmethyl)-4-methylpiperidin-3-ol
CID 104926835
2-[1-benzyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162799248
2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-1H-benzimidazole
CID 11325148
5-[[1-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-pyridin-2-one
CID 171908399
2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride
CID 146118536
6-methoxy-2-[(4-methylpiperidin-1-yl)methyl]-1H-benzimidazole
CID 82335981
2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162799986
2-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-3H-benzimidazol-5-ol
CID 10065665
2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-ol
CID 81431671
2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid
CID 162799746

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).