ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate

C15H20N2O3 — CID 82775981

IUPACethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)Cn1cnc2cc(C)c(C)cc21
InChIInChI=1S/C15H20N2O3/c1-4-20-15(19)7-12(18)8-17-9-16-13-5-10(2)11(3)6-14(13)17/h5-6,9,12,18H,4,7-8H2,1-3H3
InChIKeyGJZHKCDLGAUNJQ-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.97
Rot. Bonds5

About ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate

ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate (PubChem CID 82775981) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate
PubChem CID82775981
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nameethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)Cn1cnc2cc(C)c(C)cc21
InChIInChI=1S/C15H20N2O3/c1-4-20-15(19)7-12(18)8-17-9-16-13-5-10(2)11(3)6-14(13)17/h5-6,9,12,18H,4,7-8H2,1-3H3
InChIKeyGJZHKCDLGAUNJQ-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 444941
CID 444941
CID 657047
CID 657047
CID 160433
CID 160433
CID 440780
CID 440780
CID 2130269
CID 2130269
CID 294532
CID 294532
CID 424323
CID 424323
CID 2876957
CID 2876957
CID 2885073
CID 2885073
CID 49791947
CID 49791947
CID 24194100
CID 24194100
CID 260479
CID 260479

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate?
The IUPAC name of ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate (CID 82775981) is ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate is CCOC(=O)CC(O)Cn1cnc2cc(C)c(C)cc21.
What is the InChIKey of ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate?
The InChIKey is GJZHKCDLGAUNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-4-20-15(19)7-12(18)8-17-9-16-13-5-10(2)11(3)6-14(13)17/h5-6,9,12,18H,4,7-8H2,1-3H3.
What are the key properties of ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate?
ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate has a molecular weight of 276.34 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate is sourced from PubChem (CID 82775981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).