(2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol

C17H18N2O3 — CID 879495

IUPAC(2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
SMILESCOc1ccccc1OC[C@@H](O)Cn1cnc2ccccc21
InChIInChI=1S/C17H18N2O3/c1-21-16-8-4-5-9-17(16)22-11-13(20)10-19-12-18-14-6-2-3-7-15(14)19/h2-9,12-13,20H,10-11H2,1H3/t13-/m0/s1
InChIKeyAEHVIHMBTABNJE-ZDUSSCGKSA-N
MW298.34 g/mol
LogP2.48
Rot. Bonds6

About (2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol

(2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol (PubChem CID 879495) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
PubChem CID879495
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
SMILESCOc1ccccc1OC[C@@H](O)Cn1cnc2ccccc21
InChIInChI=1S/C17H18N2O3/c1-21-16-8-4-5-9-17(16)22-11-13(20)10-19-12-18-14-6-2-3-7-15(14)19/h2-9,12-13,20H,10-11H2,1H3/t13-/m0/s1
InChIKeyAEHVIHMBTABNJE-ZDUSSCGKSA-N
XLogP2.48
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(benzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 819220
1-(2-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol
CID 62269353
1-(benzimidazol-1-yl)-3-(2-methylquinolin-4-yl)oxypropan-2-ol
CID 10472007
methyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate
CID 23736459
1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 583226
(2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 1120288
1-(benzimidazol-1-yl)butan-2-ol
CID 53276318
(2R)-1-(2-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 879417
(2R)-1-(benzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 800546
1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride
CID 46736435
2-(benzimidazol-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 47555657
1-(2-ethylbenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 3144476

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol (CID 879495) is (2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol is COc1ccccc1OC[C@@H](O)Cn1cnc2ccccc21.
What is the InChIKey of (2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol?
The InChIKey is AEHVIHMBTABNJE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-21-16-8-4-5-9-17(16)22-11-13(20)10-19-12-18-14-6-2-3-7-15(14)19/h2-9,12-13,20H,10-11H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol?
(2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol has a molecular weight of 298.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 879495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).