ethyl 3-hydroxy-4-(3-methyl-2-oxobenzimidazol-1-yl)butanoate

C14H18N2O4 — CID 82776970

IUPACethyl 3-hydroxy-4-(3-methyl-2-oxobenzimidazol-1-yl)butanoate
SMILESCCOC(=O)CC(O)Cn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C14H18N2O4/c1-3-20-13(18)8-10(17)9-16-12-7-5-4-6-11(12)15(2)14(16)19/h4-7,10,17H,3,8-9H2,1-2H3
InChIKeyAAVVDKRMIDEPCY-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.65
Rot. Bonds5

About ethyl 3-hydroxy-4-(3-methyl-2-oxobenzimidazol-1-yl)butanoate

ethyl 3-hydroxy-4-(3-methyl-2-oxobenzimidazol-1-yl)butanoate (PubChem CID 82776970) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-(3-methyl-2-oxobenzimidazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(3-methyl-2-oxobenzimidazol-1-yl)butanoate
PubChem CID82776970
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Nameethyl 3-hydroxy-4-(3-methyl-2-oxobenzimidazol-1-yl)butanoate
SMILESCCOC(=O)CC(O)Cn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C14H18N2O4/c1-3-20-13(18)8-10(17)9-16-12-7-5-4-6-11(12)15(2)14(16)19/h4-7,10,17H,3,8-9H2,1-2H3
InChIKeyAAVVDKRMIDEPCY-UHFFFAOYSA-N
XLogP0.65
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-(3-methyl-2-oxobenzimidazol-1-yl)butanoate?
The IUPAC name of ethyl 3-hydroxy-4-(3-methyl-2-oxobenzimidazol-1-yl)butanoate (CID 82776970) is ethyl 3-hydroxy-4-(3-methyl-2-oxobenzimidazol-1-yl)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-(3-methyl-2-oxobenzimidazol-1-yl)butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-(3-methyl-2-oxobenzimidazol-1-yl)butanoate is CCOC(=O)CC(O)Cn1c(=O)n(C)c2ccccc21.
What is the InChIKey of ethyl 3-hydroxy-4-(3-methyl-2-oxobenzimidazol-1-yl)butanoate?
The InChIKey is AAVVDKRMIDEPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-20-13(18)8-10(17)9-16-12-7-5-4-6-11(12)15(2)14(16)19/h4-7,10,17H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-4-(3-methyl-2-oxobenzimidazol-1-yl)butanoate?
ethyl 3-hydroxy-4-(3-methyl-2-oxobenzimidazol-1-yl)butanoate has a molecular weight of 278.31 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-(3-methyl-2-oxobenzimidazol-1-yl)butanoate is sourced from PubChem (CID 82776970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).