(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol

C20H24N2O2 — CID 766433

IUPAC(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
SMILESCc1cc2ncn(C[C@H](O)COc3c(C)cccc3C)c2cc1C
InChIInChI=1S/C20H24N2O2/c1-13-6-5-7-14(2)20(13)24-11-17(23)10-22-12-21-18-8-15(3)16(4)9-19(18)22/h5-9,12,17,23H,10-11H2,1-4H3/t17-/m0/s1
InChIKeyLTFLIVFKVNIORO-KRWDZBQOSA-N
MW324.42 g/mol
LogP3.71
Rot. Bonds5

About (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol

(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol (PubChem CID 766433) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
PubChem CID766433
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
SMILESCc1cc2ncn(C[C@H](O)COc3c(C)cccc3C)c2cc1C
InChIInChI=1S/C20H24N2O2/c1-13-6-5-7-14(2)20(13)24-11-17(23)10-22-12-21-18-8-15(3)16(4)9-19(18)22/h5-9,12,17,23H,10-11H2,1-4H3/t17-/m0/s1
InChIKeyLTFLIVFKVNIORO-KRWDZBQOSA-N
XLogP3.71
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 742001
3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 1120298
4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile
CID 18087059
1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 17472921
(2R)-1-(2,4-dichlorophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 51873051
1-[4-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
CID 25352629
4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzamide
CID 109415206
1-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol
CID 18087060
3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one
CID 17403996
(2R)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(furan-2-ylmethoxy)propan-2-ol
CID 25384233
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 52501696
1-(5,6-dimethylbenzimidazol-1-yl)-3-(5-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-2-ol
CID 143201272

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol (CID 766433) is (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol is Cc1cc2ncn(C[C@H](O)COc3c(C)cccc3C)c2cc1C.
What is the InChIKey of (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol?
The InChIKey is LTFLIVFKVNIORO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-13-6-5-7-14(2)20(13)24-11-17(23)10-22-12-21-18-8-15(3)16(4)9-19(18)22/h5-9,12,17,23H,10-11H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol?
(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol has a molecular weight of 324.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 766433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).