[1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate

C19H20N2O4 — CID 3155816

IUPAC[1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate
SMILESCOc1ccc(OCC(Cn2cnc3ccccc32)OC(C)=O)cc1
InChIInChI=1S/C19H20N2O4/c1-14(22)25-17(12-24-16-9-7-15(23-2)8-10-16)11-21-13-20-18-5-3-4-6-19(18)21/h3-10,13,17H,11-12H2,1-2H3
InChIKeyAJIRYEOJBDMZJD-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.06
Rot. Bonds7

About [1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate

[1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate (PubChem CID 3155816) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is [1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate.

Molecular Properties

Compound Name[1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate
PubChem CID3155816
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name[1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate
SMILESCOc1ccc(OCC(Cn2cnc3ccccc32)OC(C)=O)cc1
InChIInChI=1S/C19H20N2O4/c1-14(22)25-17(12-24-16-9-7-15(23-2)8-10-16)11-21-13-20-18-5-3-4-6-19(18)21/h3-10,13,17H,11-12H2,1-2H3
InChIKeyAJIRYEOJBDMZJD-UHFFFAOYSA-N
XLogP3.06
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
CID 1077021
[(2R)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
CID 1077022
[1-(benzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-yl] acetate
CID 2946455
[(2S)-1-(4-bromophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-yl] acetate
CID 2197322
[(2S)-1-(3-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-yl] acetate
CID 1307155
4-O-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732334
(2R)-1-(benzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 800546
(2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 1120288
1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 583226
methyl 2-amino-3-(benzimidazol-1-yl)propanoate
CID 20794416
methyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate
CID 23736459
1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride
CID 46736435

Frequently Asked Questions

What is the IUPAC name of [1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate?
The IUPAC name of [1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate (CID 3155816) is [1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate.
What is the SMILES notation for [1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate?
The canonical SMILES for [1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate is COc1ccc(OCC(Cn2cnc3ccccc32)OC(C)=O)cc1.
What is the InChIKey of [1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate?
The InChIKey is AJIRYEOJBDMZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-14(22)25-17(12-24-16-9-7-15(23-2)8-10-16)11-21-13-20-18-5-3-4-6-19(18)21/h3-10,13,17H,11-12H2,1-2H3.
What are the key properties of [1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate?
[1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate has a molecular weight of 340.38 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate is sourced from PubChem (CID 3155816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).