methyl 6-[2-(benzimidazol-1-yl)propanoylamino]hexanoate

C17H23N3O3 — CID 46429398

IUPACmethyl 6-[2-(benzimidazol-1-yl)propanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C(C)n1cnc2ccccc21
InChIInChI=1S/C17H23N3O3/c1-13(20-12-19-14-8-5-6-9-15(14)20)17(22)18-11-7-3-4-10-16(21)23-2/h5-6,8-9,12-13H,3-4,7,10-11H2,1-2H3,(H,18,22)
InChIKeyQWGISPNYPXUOKM-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.45
Rot. Bonds8

About methyl 6-[2-(benzimidazol-1-yl)propanoylamino]hexanoate

methyl 6-[2-(benzimidazol-1-yl)propanoylamino]hexanoate (PubChem CID 46429398) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl 6-[2-(benzimidazol-1-yl)propanoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[2-(benzimidazol-1-yl)propanoylamino]hexanoate
PubChem CID46429398
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Namemethyl 6-[2-(benzimidazol-1-yl)propanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C(C)n1cnc2ccccc21
InChIInChI=1S/C17H23N3O3/c1-13(20-12-19-14-8-5-6-9-15(14)20)17(22)18-11-7-3-4-10-16(21)23-2/h5-6,8-9,12-13H,3-4,7,10-11H2,1-2H3,(H,18,22)
InChIKeyQWGISPNYPXUOKM-UHFFFAOYSA-N
XLogP2.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl 6-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]hexanoate
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2-(benzimidazol-1-yl)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]propanamide
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CID 104916813

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(benzimidazol-1-yl)propanoylamino]hexanoate?
The IUPAC name of methyl 6-[2-(benzimidazol-1-yl)propanoylamino]hexanoate (CID 46429398) is methyl 6-[2-(benzimidazol-1-yl)propanoylamino]hexanoate.
What is the SMILES notation for methyl 6-[2-(benzimidazol-1-yl)propanoylamino]hexanoate?
The canonical SMILES for methyl 6-[2-(benzimidazol-1-yl)propanoylamino]hexanoate is COC(=O)CCCCCNC(=O)C(C)n1cnc2ccccc21.
What is the InChIKey of methyl 6-[2-(benzimidazol-1-yl)propanoylamino]hexanoate?
The InChIKey is QWGISPNYPXUOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-13(20-12-19-14-8-5-6-9-15(14)20)17(22)18-11-7-3-4-10-16(21)23-2/h5-6,8-9,12-13H,3-4,7,10-11H2,1-2H3,(H,18,22).
What are the key properties of methyl 6-[2-(benzimidazol-1-yl)propanoylamino]hexanoate?
methyl 6-[2-(benzimidazol-1-yl)propanoylamino]hexanoate has a molecular weight of 317.39 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(benzimidazol-1-yl)propanoylamino]hexanoate is sourced from PubChem (CID 46429398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).