methyl 3-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazol-2-yl]propanoate

C18H16N4O3 — CID 149401055

IUPACmethyl 3-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazol-2-yl]propanoate
SMILESCOC(=O)CCc1nc2ccccc2n1-c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H16N4O3/c1-25-17(23)9-8-16-19-13-4-2-3-5-15(13)22(16)11-6-7-12-14(10-11)21-18(24)20-12/h2-7,10H,8-9H2,1H3,(H2,20,21,24)
InChIKeyYPKCBFIYGPSVTH-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.30
Rot. Bonds4

About methyl 3-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazol-2-yl]propanoate

methyl 3-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazol-2-yl]propanoate (PubChem CID 149401055) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is methyl 3-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazol-2-yl]propanoate
PubChem CID149401055
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Namemethyl 3-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazol-2-yl]propanoate
SMILESCOC(=O)CCc1nc2ccccc2n1-c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H16N4O3/c1-25-17(23)9-8-16-19-13-4-2-3-5-15(13)22(16)11-6-7-12-14(10-11)21-18(24)20-12/h2-7,10H,8-9H2,1H3,(H2,20,21,24)
InChIKeyYPKCBFIYGPSVTH-UHFFFAOYSA-N
XLogP2.30
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazol-2-yl]propanoate?
The IUPAC name of methyl 3-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazol-2-yl]propanoate (CID 149401055) is methyl 3-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazol-2-yl]propanoate?
The canonical SMILES for methyl 3-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazol-2-yl]propanoate is COC(=O)CCc1nc2ccccc2n1-c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of methyl 3-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazol-2-yl]propanoate?
The InChIKey is YPKCBFIYGPSVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-25-17(23)9-8-16-19-13-4-2-3-5-15(13)22(16)11-6-7-12-14(10-11)21-18(24)20-12/h2-7,10H,8-9H2,1H3,(H2,20,21,24).
What are the key properties of methyl 3-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazol-2-yl]propanoate?
methyl 3-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazol-2-yl]propanoate has a molecular weight of 336.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazol-2-yl]propanoate is sourced from PubChem (CID 149401055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).