(2S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidine-4,4-diol

C13H17N3O2 — CID 125496316

IUPAC(2S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidine-4,4-diol
SMILESCN1CCC(O)(O)C[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C13H17N3O2/c1-16-7-6-13(17,18)8-11(16)12-14-9-4-2-3-5-10(9)15-12/h2-5,11,17-18H,6-8H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyQITOPSYAKGWEKR-NSHDSACASA-N
MW247.30 g/mol
LogP1.01
Rot. Bonds1

About (2S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidine-4,4-diol

(2S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidine-4,4-diol (PubChem CID 125496316) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (2S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidine-4,4-diol.

Molecular Properties

Compound Name(2S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidine-4,4-diol
PubChem CID125496316
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(2S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidine-4,4-diol
SMILESCN1CCC(O)(O)C[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C13H17N3O2/c1-16-7-6-13(17,18)8-11(16)12-14-9-4-2-3-5-10(9)15-12/h2-5,11,17-18H,6-8H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyQITOPSYAKGWEKR-NSHDSACASA-N
XLogP1.01
TPSA72.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
2-[(2S)-1-methylpyrrolidin-2-yl]-1H-benzimidazole;3-(1-methylpyrrolidin-2-yl)-1H-indole
CID 144805141
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-cyclopentylurea;hydrochloride
CID 67266678
1-[2-(1H-benzimidazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 44783456
N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]morpholine-4-carboxamide
CID 76559574
2-(1-propan-2-ylpiperazin-2-yl)-1H-benzimidazole
CID 44783469
1-[(4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea
CID 174192810
[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-(1-methylsulfonylcyclopentyl)methanone
CID 128708203
N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide
CID 76559507
2-(1-propylazetidin-3-yl)-1H-benzimidazole
CID 141153066
N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N-(4-cyanophenyl)-2,2,2-trifluoroacetamide
CID 87331055
(4-cyanophenyl) N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]carbamate
CID 134555972

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidine-4,4-diol?
The IUPAC name of (2S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidine-4,4-diol (CID 125496316) is (2S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidine-4,4-diol.
What is the SMILES notation for (2S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidine-4,4-diol?
The canonical SMILES for (2S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidine-4,4-diol is CN1CCC(O)(O)C[C@H]1c1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidine-4,4-diol?
The InChIKey is QITOPSYAKGWEKR-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16-7-6-13(17,18)8-11(16)12-14-9-4-2-3-5-10(9)15-12/h2-5,11,17-18H,6-8H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidine-4,4-diol?
(2S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidine-4,4-diol has a molecular weight of 247.30 g/mol, XLogP of 1.01, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidine-4,4-diol is sourced from PubChem (CID 125496316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).