propan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate

C13H16N2O3 — CID 16995330

IUPACpropan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1c(CO)nc2ccccc21
InChIInChI=1S/C13H16N2O3/c1-9(2)18-13(17)7-15-11-6-4-3-5-10(11)14-12(15)8-16/h3-6,9,16H,7-8H2,1-2H3
InChIKeyCOKDKCDDRCIHJP-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.48
Rot. Bonds4

About propan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate

propan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate (PubChem CID 16995330) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is propan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
PubChem CID16995330
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namepropan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1c(CO)nc2ccccc21
InChIInChI=1S/C13H16N2O3/c1-9(2)18-13(17)7-15-11-6-4-3-5-10(11)14-12(15)8-16/h3-6,9,16H,7-8H2,1-2H3
InChIKeyCOKDKCDDRCIHJP-UHFFFAOYSA-N
XLogP1.48
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.48
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
propan-2-yl 2-[2-(2-aminoethyl)benzimidazol-1-yl]acetate
CID 63637880
propan-2-yl 2-[2-(2-acetamidoethyl)benzimidazol-1-yl]acetate
CID 16974242
tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
CID 110885675
propan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate
CID 16980658
propan-2-yl 2-[2-[[(4-chlorobenzoyl)amino]methyl]benzimidazol-1-yl]acetate
CID 17009130
propan-2-yl 2-[2-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate
CID 16988772
propan-2-yl 2-[2-(1-phenoxyethyl)benzimidazol-1-yl]acetate
CID 16998895
propan-2-yl 2-[2-[(pyridine-3-carbonylamino)methyl]benzimidazol-1-yl]acetate
CID 16964057
propan-2-yl 2-[2-[5-(propanoylamino)pentyl]benzimidazol-1-yl]acetate
CID 16988124
N,N-di(butan-2-yl)-2-[2-(hydroxymethyl)benzimidazol-1-yl]acetamide
CID 16995334
2-propoxyethyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
CID 82161929

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate (CID 16995330) is propan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate is CC(C)OC(=O)Cn1c(CO)nc2ccccc21.
What is the InChIKey of propan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate?
The InChIKey is COKDKCDDRCIHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(2)18-13(17)7-15-11-6-4-3-5-10(11)14-12(15)8-16/h3-6,9,16H,7-8H2,1-2H3.
What are the key properties of propan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate?
propan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate has a molecular weight of 248.28 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 16995330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).