propyl 4-(4,5-dimethylimidazol-1-yl)butanoate

C12H20N2O2 — CID 54121713

IUPACpropyl 4-(4,5-dimethylimidazol-1-yl)butanoate
SMILESCCCOC(=O)CCCn1cnc(C)c1C
InChIInChI=1S/C12H20N2O2/c1-4-8-16-12(15)6-5-7-14-9-13-10(2)11(14)3/h9H,4-8H2,1-3H3
InChIKeyOINFWCCQLMOXLO-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.23
Rot. Bonds6

About propyl 4-(4,5-dimethylimidazol-1-yl)butanoate

propyl 4-(4,5-dimethylimidazol-1-yl)butanoate (PubChem CID 54121713) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is propyl 4-(4,5-dimethylimidazol-1-yl)butanoate.

Molecular Properties

Compound Namepropyl 4-(4,5-dimethylimidazol-1-yl)butanoate
PubChem CID54121713
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Namepropyl 4-(4,5-dimethylimidazol-1-yl)butanoate
SMILESCCCOC(=O)CCCn1cnc(C)c1C
InChIInChI=1S/C12H20N2O2/c1-4-8-16-12(15)6-5-7-14-9-13-10(2)11(14)3/h9H,4-8H2,1-3H3
InChIKeyOINFWCCQLMOXLO-UHFFFAOYSA-N
XLogP2.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 4-(4,5-dimethylimidazol-1-yl)butanoate?
The IUPAC name of propyl 4-(4,5-dimethylimidazol-1-yl)butanoate (CID 54121713) is propyl 4-(4,5-dimethylimidazol-1-yl)butanoate.
What is the SMILES notation for propyl 4-(4,5-dimethylimidazol-1-yl)butanoate?
The canonical SMILES for propyl 4-(4,5-dimethylimidazol-1-yl)butanoate is CCCOC(=O)CCCn1cnc(C)c1C.
What is the InChIKey of propyl 4-(4,5-dimethylimidazol-1-yl)butanoate?
The InChIKey is OINFWCCQLMOXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-4-8-16-12(15)6-5-7-14-9-13-10(2)11(14)3/h9H,4-8H2,1-3H3.
What are the key properties of propyl 4-(4,5-dimethylimidazol-1-yl)butanoate?
propyl 4-(4,5-dimethylimidazol-1-yl)butanoate has a molecular weight of 224.30 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(4,5-dimethylimidazol-1-yl)butanoate is sourced from PubChem (CID 54121713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).