methyl 6-(1H-benzimidazol-2-yl)hexanoate

C14H18N2O2 — CID 11265100

IUPACmethyl 6-(1H-benzimidazol-2-yl)hexanoate
SMILESCOC(=O)CCCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C14H18N2O2/c1-18-14(17)10-4-2-3-9-13-15-11-7-5-6-8-12(11)16-13/h5-8H,2-4,9-10H2,1H3,(H,15,16)
InChIKeyXFFOCNOHZJSKBB-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.84
Rot. Bonds6

About methyl 6-(1H-benzimidazol-2-yl)hexanoate

methyl 6-(1H-benzimidazol-2-yl)hexanoate (PubChem CID 11265100) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl 6-(1H-benzimidazol-2-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(1H-benzimidazol-2-yl)hexanoate
PubChem CID11265100
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namemethyl 6-(1H-benzimidazol-2-yl)hexanoate
SMILESCOC(=O)CCCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C14H18N2O2/c1-18-14(17)10-4-2-3-9-13-15-11-7-5-6-8-12(11)16-13/h5-8H,2-4,9-10H2,1H3,(H,15,16)
InChIKeyXFFOCNOHZJSKBB-UHFFFAOYSA-N
XLogP2.84
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(3H-imidazo[4,5-c]quinolin-2-yl)pentanoate
CID 67836238
methyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate
CID 78991617
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
methyl 2-[2-(1H-benzimidazol-2-yl)ethylsulfamoyl]acetate
CID 61456840
tetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate
CID 139070067
2-docosyl-1H-benzimidazole
CID 141189761
methyl 3-[2-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-4-yl]propanoate
CID 107039676
N-[5-(1H-benzimidazol-2-yl)pentyl]-2-methylprop-2-enamide
CID 18783633
2-heptadecyl-1H-benzimidazole;sulfuric acid
CID 70491996
[(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium
CID 6923317
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid
CID 18740804

Frequently Asked Questions

What is the IUPAC name of methyl 6-(1H-benzimidazol-2-yl)hexanoate?
The IUPAC name of methyl 6-(1H-benzimidazol-2-yl)hexanoate (CID 11265100) is methyl 6-(1H-benzimidazol-2-yl)hexanoate.
What is the SMILES notation for methyl 6-(1H-benzimidazol-2-yl)hexanoate?
The canonical SMILES for methyl 6-(1H-benzimidazol-2-yl)hexanoate is COC(=O)CCCCCc1nc2ccccc2[nH]1.
What is the InChIKey of methyl 6-(1H-benzimidazol-2-yl)hexanoate?
The InChIKey is XFFOCNOHZJSKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-18-14(17)10-4-2-3-9-13-15-11-7-5-6-8-12(11)16-13/h5-8H,2-4,9-10H2,1H3,(H,15,16).
What are the key properties of methyl 6-(1H-benzimidazol-2-yl)hexanoate?
methyl 6-(1H-benzimidazol-2-yl)hexanoate has a molecular weight of 246.31 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1H-benzimidazol-2-yl)hexanoate is sourced from PubChem (CID 11265100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).