[2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol

C16H22ClN3O2 — CID 69256155

IUPAC[2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC(C)(C)OC(O)N1CCCC1c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C16H22ClN3O2/c1-16(2,3)22-15(21)20-8-4-5-13(20)14-18-11-7-6-10(17)9-12(11)19-14/h6-7,9,13,15,21H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyZIQYIXRFLVKLCN-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.44
Rot. Bonds3

About [2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol

[2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 69256155) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is [2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

Compound Name[2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
PubChem CID69256155
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name[2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC(C)(C)OC(O)N1CCCC1c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C16H22ClN3O2/c1-16(2,3)22-15(21)20-8-4-5-13(20)14-18-11-7-6-10(17)9-12(11)19-14/h6-7,9,13,15,21H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyZIQYIXRFLVKLCN-UHFFFAOYSA-N
XLogP3.44
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.44
H-Bond Donors ≤ 52
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

tert-butyl 2-[5-[4-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 91239161
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
1H-benzimidazol-2-yl-[2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 119064094
[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 29214805
2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 96536005
6-chloro-2-(2-methylcyclopropyl)-1H-benzimidazole
CID 60648934
6-methoxy-2-(1-methylpyrrolidin-2-yl)-1H-benzimidazole
CID 170441623
6-chloro-2-[1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole
CID 45186323
tert-butyl 2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66982100
5-[2-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 128727736
tert-butyl (2S)-2-[6-(2-chloroacetyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59237071
tert-butyl 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59540214

Frequently Asked Questions

What is the IUPAC name of [2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The IUPAC name of [2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol (CID 69256155) is [2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol.
What is the SMILES notation for [2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The canonical SMILES for [2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol is CC(C)(C)OC(O)N1CCCC1c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of [2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The InChIKey is ZIQYIXRFLVKLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-16(2,3)22-15(21)20-8-4-5-13(20)14-18-11-7-6-10(17)9-12(11)19-14/h6-7,9,13,15,21H,4-5,8H2,1-3H3,(H,18,19).
What are the key properties of [2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
[2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 323.82 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 69256155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).