(1-butyl-3-methyl-2H-imidazol-2-yl) butanoate

C12H22N2O2 — CID 66707081

IUPAC(1-butyl-3-methyl-2H-imidazol-2-yl) butanoate
SMILESCCCCN1C=CN(C)C1OC(=O)CCC
InChIInChI=1S/C12H22N2O2/c1-4-6-8-14-10-9-13(3)12(14)16-11(15)7-5-2/h9-10,12H,4-8H2,1-3H3
InChIKeyRXQAGHDFEIUJSA-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.13
Rot. Bonds6

About (1-butyl-3-methyl-2H-imidazol-2-yl) butanoate

(1-butyl-3-methyl-2H-imidazol-2-yl) butanoate (PubChem CID 66707081) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (1-butyl-3-methyl-2H-imidazol-2-yl) butanoate.

Molecular Properties

Compound Name(1-butyl-3-methyl-2H-imidazol-2-yl) butanoate
PubChem CID66707081
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(1-butyl-3-methyl-2H-imidazol-2-yl) butanoate
SMILESCCCCN1C=CN(C)C1OC(=O)CCC
InChIInChI=1S/C12H22N2O2/c1-4-6-8-14-10-9-13(3)12(14)16-11(15)7-5-2/h9-10,12H,4-8H2,1-3H3
InChIKeyRXQAGHDFEIUJSA-UHFFFAOYSA-N
XLogP2.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-3-methyl-2H-imidazol-2-yl) butanoate?
The IUPAC name of (1-butyl-3-methyl-2H-imidazol-2-yl) butanoate (CID 66707081) is (1-butyl-3-methyl-2H-imidazol-2-yl) butanoate.
What is the SMILES notation for (1-butyl-3-methyl-2H-imidazol-2-yl) butanoate?
The canonical SMILES for (1-butyl-3-methyl-2H-imidazol-2-yl) butanoate is CCCCN1C=CN(C)C1OC(=O)CCC.
What is the InChIKey of (1-butyl-3-methyl-2H-imidazol-2-yl) butanoate?
The InChIKey is RXQAGHDFEIUJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-4-6-8-14-10-9-13(3)12(14)16-11(15)7-5-2/h9-10,12H,4-8H2,1-3H3.
What are the key properties of (1-butyl-3-methyl-2H-imidazol-2-yl) butanoate?
(1-butyl-3-methyl-2H-imidazol-2-yl) butanoate has a molecular weight of 226.32 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-methyl-2H-imidazol-2-yl) butanoate is sourced from PubChem (CID 66707081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).