methyl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate

C13H16N2O3 — CID 16995551

IUPACmethyl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(CCCO)nc2ccccc21
InChIInChI=1S/C13H16N2O3/c1-18-13(17)9-15-11-6-3-2-5-10(11)14-12(15)7-4-8-16/h2-3,5-6,16H,4,7-9H2,1H3
InChIKeyPUNMXRYTGUFBPE-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.13
Rot. Bonds5

About methyl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate

methyl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate (PubChem CID 16995551) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate
PubChem CID16995551
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(CCCO)nc2ccccc21
InChIInChI=1S/C13H16N2O3/c1-18-13(17)9-15-11-6-3-2-5-10(11)14-12(15)7-4-8-16/h2-3,5-6,16H,4,7-9H2,1H3
InChIKeyPUNMXRYTGUFBPE-UHFFFAOYSA-N
XLogP1.13
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate
CID 16995553
methyl 2-[2-[2-(2-methylpropanoylamino)ethyl]benzimidazol-1-yl]acetate
CID 16974953
2-[2-(3-hydroxypropyl)benzimidazol-1-yl]-N-methyl-N-phenylacetamide
CID 16995539
methyl 2-[2-[3-(furan-2-carbonylamino)propyl]benzimidazol-1-yl]acetate
CID 16982030
3-[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]propan-1-ol
CID 2947583
methyl 2-[2-[2-[(2-methoxybenzoyl)amino]ethyl]benzimidazol-1-yl]acetate
CID 16976330
methyl 2-[2-[2-[(2-phenoxyacetyl)amino]ethyl]benzimidazol-1-yl]acetate
CID 16978586
methyl 2-[2-[5-(cyclohexanecarbonylamino)pentyl]benzimidazol-1-yl]acetate
CID 16989094
methyl 2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]acetate
CID 86717115
methyl 2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetate
CID 859540
methyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16986685
methyl 2-[2-[2-(cyclohexanecarbonylamino)ethyl]benzimidazol-1-yl]acetate
CID 16975124

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate?
The IUPAC name of methyl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate (CID 16995551) is methyl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate is COC(=O)Cn1c(CCCO)nc2ccccc21.
What is the InChIKey of methyl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate?
The InChIKey is PUNMXRYTGUFBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-18-13(17)9-15-11-6-3-2-5-10(11)14-12(15)7-4-8-16/h2-3,5-6,16H,4,7-9H2,1H3.
What are the key properties of methyl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate?
methyl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate has a molecular weight of 248.28 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 16995551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).