1-[2-[2-hydroxy-3-(2-propan-2-yl-3H-benzimidazol-1-ium-1-yl)propoxy]phenyl]ethanone

C21H25N2O3+ — CID 4059822

IUPAC1-[2-[2-hydroxy-3-(2-propan-2-yl-3H-benzimidazol-1-ium-1-yl)propoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCC(O)C[n+]1c(C(C)C)[nH]c2ccccc21
InChIInChI=1S/C21H24N2O3/c1-14(2)21-22-18-9-5-6-10-19(18)23(21)12-16(25)13-26-20-11-7-4-8-17(20)15(3)24/h4-11,14,16,25H,12-13H2,1-3H3/p+1
InChIKeyAKRJSLBYMTUSRP-UHFFFAOYSA-O
MW353.44 g/mol
LogP3.22
Rot. Bonds7

About 1-[2-[2-hydroxy-3-(2-propan-2-yl-3H-benzimidazol-1-ium-1-yl)propoxy]phenyl]ethanone

1-[2-[2-hydroxy-3-(2-propan-2-yl-3H-benzimidazol-1-ium-1-yl)propoxy]phenyl]ethanone (PubChem CID 4059822) has the molecular formula C21H25N2O3+ and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-[2-[2-hydroxy-3-(2-propan-2-yl-3H-benzimidazol-1-ium-1-yl)propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-hydroxy-3-(2-propan-2-yl-3H-benzimidazol-1-ium-1-yl)propoxy]phenyl]ethanone
PubChem CID4059822
Molecular FormulaC21H25N2O3+
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name1-[2-[2-hydroxy-3-(2-propan-2-yl-3H-benzimidazol-1-ium-1-yl)propoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCC(O)C[n+]1c(C(C)C)[nH]c2ccccc21
InChIInChI=1S/C21H24N2O3/c1-14(2)21-22-18-9-5-6-10-19(18)23(21)12-16(25)13-26-20-11-7-4-8-17(20)15(3)24/h4-11,14,16,25H,12-13H2,1-3H3/p+1
InChIKeyAKRJSLBYMTUSRP-UHFFFAOYSA-O
XLogP3.22
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]ethanone
CID 16807424
[(2R)-3-(2-acetylphenoxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium
CID 2142702
1-[2-[3-[1-(4-chlorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]ethanone
CID 138960383
1-[2-(2-methylpentoxy)phenyl]ethanone
CID 62266405
1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone
CID 2968485
1-[2-[3-(dimethylamino)-2-methylpropoxy]phenyl]ethanone
CID 82037382
1-[2-[(2S)-3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 1248675
1-[2-[(2S)-2-hydroxy-3-(2-propan-2-ylbenzimidazol-1-yl)propoxy]phenyl]ethanone
CID 1090516
1-[2-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropoxy]phenyl]ethanone
CID 7187819
2-[3-(2H-benzotriazol-1-ium-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide chloride
CID 44658240
2-(2,3-dihydroxypropoxy)benzoic acid;hydrate
CID 141305923
1-[2-(4-methylpentoxy)phenyl]ethanone
CID 29003187

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-hydroxy-3-(2-propan-2-yl-3H-benzimidazol-1-ium-1-yl)propoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-hydroxy-3-(2-propan-2-yl-3H-benzimidazol-1-ium-1-yl)propoxy]phenyl]ethanone (CID 4059822) is 1-[2-[2-hydroxy-3-(2-propan-2-yl-3H-benzimidazol-1-ium-1-yl)propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-hydroxy-3-(2-propan-2-yl-3H-benzimidazol-1-ium-1-yl)propoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-hydroxy-3-(2-propan-2-yl-3H-benzimidazol-1-ium-1-yl)propoxy]phenyl]ethanone is CC(=O)c1ccccc1OCC(O)C[n+]1c(C(C)C)[nH]c2ccccc21.
What is the InChIKey of 1-[2-[2-hydroxy-3-(2-propan-2-yl-3H-benzimidazol-1-ium-1-yl)propoxy]phenyl]ethanone?
The InChIKey is AKRJSLBYMTUSRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N2O3/c1-14(2)21-22-18-9-5-6-10-19(18)23(21)12-16(25)13-26-20-11-7-4-8-17(20)15(3)24/h4-11,14,16,25H,12-13H2,1-3H3/p+1.
What are the key properties of 1-[2-[2-hydroxy-3-(2-propan-2-yl-3H-benzimidazol-1-ium-1-yl)propoxy]phenyl]ethanone?
1-[2-[2-hydroxy-3-(2-propan-2-yl-3H-benzimidazol-1-ium-1-yl)propoxy]phenyl]ethanone has a molecular weight of 353.44 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-hydroxy-3-(2-propan-2-yl-3H-benzimidazol-1-ium-1-yl)propoxy]phenyl]ethanone is sourced from PubChem (CID 4059822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).