4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile

C19H19N3O2 — CID 18087059

IUPAC4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile
SMILESCc1cc2ncn(CC(O)COc3ccc(C#N)cc3)c2cc1C
InChIInChI=1S/C19H19N3O2/c1-13-7-18-19(8-14(13)2)22(12-21-18)10-16(23)11-24-17-5-3-15(9-20)4-6-17/h3-8,12,16,23H,10-11H2,1-2H3
InChIKeySTXNSACFWNQKEE-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.96
Rot. Bonds5

About 4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile

4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile (PubChem CID 18087059) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile
PubChem CID18087059
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile
SMILESCc1cc2ncn(CC(O)COc3ccc(C#N)cc3)c2cc1C
InChIInChI=1S/C19H19N3O2/c1-13-7-18-19(8-14(13)2)22(12-21-18)10-16(23)11-24-17-5-3-15(9-20)4-6-17/h3-8,12,16,23H,10-11H2,1-2H3
InChIKeySTXNSACFWNQKEE-UHFFFAOYSA-N
XLogP2.96
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 742001
1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 17472921
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
(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 766433
3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 1120298
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 52501696
(2R)-1-(2,4-dichlorophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 51873051
4-[3-(7-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzonitrile
CID 17464254
1-(5,6-dimethylbenzimidazol-1-yl)-3-(5-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-2-ol
CID 143201272
1-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol
CID 18087060
ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate
CID 82775981

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile (CID 18087059) is 4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile is Cc1cc2ncn(CC(O)COc3ccc(C#N)cc3)c2cc1C.
What is the InChIKey of 4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile?
The InChIKey is STXNSACFWNQKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-13-7-18-19(8-14(13)2)22(12-21-18)10-16(23)11-24-17-5-3-15(9-20)4-6-17/h3-8,12,16,23H,10-11H2,1-2H3.
What are the key properties of 4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile?
4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile has a molecular weight of 321.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 18087059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).