1-[4-[3-(2-butan-2-ylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one

C23H28N2O3 — CID 138960849

IUPAC1-[4-[3-(2-butan-2-ylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)Cn2c(C(C)CC)nc3ccccc32)cc1
InChIInChI=1S/C23H28N2O3/c1-4-16(3)23-24-20-8-6-7-9-21(20)25(23)14-18(26)15-28-19-12-10-17(11-13-19)22(27)5-2/h6-13,16,18,26H,4-5,14-15H2,1-3H3
InChIKeyKPEILUAHBBTLSC-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.58
Rot. Bonds9

About 1-[4-[3-(2-butan-2-ylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one

1-[4-[3-(2-butan-2-ylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one (PubChem CID 138960849) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[4-[3-(2-butan-2-ylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-(2-butan-2-ylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
PubChem CID138960849
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name1-[4-[3-(2-butan-2-ylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)Cn2c(C(C)CC)nc3ccccc32)cc1
InChIInChI=1S/C23H28N2O3/c1-4-16(3)23-24-20-8-6-7-9-21(20)25(23)14-18(26)15-28-19-12-10-17(11-13-19)22(27)5-2/h6-13,16,18,26H,4-5,14-15H2,1-3H3
InChIKeyKPEILUAHBBTLSC-UHFFFAOYSA-N
XLogP4.58
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]phenyl]propan-1-one
CID 30798447
1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
CID 138960285
(2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 7425030
1-(2-bromophenoxy)-3-(2-butan-2-ylbenzimidazol-1-yl)propan-2-ol
CID 138960829
1-[4-[3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4294955
1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
CID 138960186
1-[4-[3-[2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 156620598
1-(2-propan-2-ylbenzimidazol-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 138960942
1-naphthalen-2-yloxy-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol
CID 15998647
N-[1-[1-[3-(4-bromophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]ethyl]acetamide
CID 42944370
1-(2-butan-2-ylbenzimidazol-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol;hydrochloride
CID 138960820
1-(2-butan-2-ylbenzimidazol-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 138960841

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-butan-2-ylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[3-(2-butan-2-ylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one (CID 138960849) is 1-[4-[3-(2-butan-2-ylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[3-(2-butan-2-ylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[3-(2-butan-2-ylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(O)Cn2c(C(C)CC)nc3ccccc32)cc1.
What is the InChIKey of 1-[4-[3-(2-butan-2-ylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one?
The InChIKey is KPEILUAHBBTLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-4-16(3)23-24-20-8-6-7-9-21(20)25(23)14-18(26)15-28-19-12-10-17(11-13-19)22(27)5-2/h6-13,16,18,26H,4-5,14-15H2,1-3H3.
What are the key properties of 1-[4-[3-(2-butan-2-ylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one?
1-[4-[3-(2-butan-2-ylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one has a molecular weight of 380.49 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-butan-2-ylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one is sourced from PubChem (CID 138960849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).