2-methylpropyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]propanoate

C15H20N2O3 — CID 82161922

IUPAC2-methylpropyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]propanoate
SMILESCC(C)COC(=O)C(C)n1c(CO)nc2ccccc21
InChIInChI=1S/C15H20N2O3/c1-10(2)9-20-15(19)11(3)17-13-7-5-4-6-12(13)16-14(17)8-18/h4-7,10-11,18H,8-9H2,1-3H3
InChIKeyKAMPIODFUBIBHL-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.29
Rot. Bonds5

About 2-methylpropyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]propanoate

2-methylpropyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]propanoate (PubChem CID 82161922) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-methylpropyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]propanoate
PubChem CID82161922
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-methylpropyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]propanoate
SMILESCC(C)COC(=O)C(C)n1c(CO)nc2ccccc21
InChIInChI=1S/C15H20N2O3/c1-10(2)9-20-15(19)11(3)17-13-7-5-4-6-12(13)16-14(17)8-18/h4-7,10-11,18H,8-9H2,1-3H3
InChIKeyKAMPIODFUBIBHL-UHFFFAOYSA-N
XLogP2.29
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2-ethylbenzimidazol-1-yl)propanamide
CID 94671511
2-[2-(aminomethyl)benzimidazol-1-yl]propanoic acid
CID 82024672
propyl 2-(2-aminobenzimidazol-1-yl)propanoate
CID 82358921
2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate
CID 82068237
(2S)-2-(2-propylbenzimidazol-1-yl)propanoic acid
CID 7424145
3-(2-benzylbenzimidazol-1-yl)butan-2-one
CID 16995648
2-[2-(2-aminoethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 63636686
propan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
CID 16995330
2-[2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropanamide
CID 61467796
2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid
CID 82024733
methyl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate
CID 82359524
2-(2-butylbenzimidazol-1-yl)propanoic acid;hydrochloride
CID 75530812

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]propanoate?
The IUPAC name of 2-methylpropyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]propanoate (CID 82161922) is 2-methylpropyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]propanoate.
What is the SMILES notation for 2-methylpropyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]propanoate?
The canonical SMILES for 2-methylpropyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]propanoate is CC(C)COC(=O)C(C)n1c(CO)nc2ccccc21.
What is the InChIKey of 2-methylpropyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]propanoate?
The InChIKey is KAMPIODFUBIBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(2)9-20-15(19)11(3)17-13-7-5-4-6-12(13)16-14(17)8-18/h4-7,10-11,18H,8-9H2,1-3H3.
What are the key properties of 2-methylpropyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]propanoate?
2-methylpropyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]propanoate has a molecular weight of 276.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]propanoate is sourced from PubChem (CID 82161922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).