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

C12H22N2O2 — CID 66664934

IUPAC(1-butyl-3-methyl-2H-imidazol-2-yl) 2-methylpropanoate
SMILESCCCCN1C=CN(C)C1OC(=O)C(C)C
InChIInChI=1S/C12H22N2O2/c1-5-6-7-14-9-8-13(4)12(14)16-11(15)10(2)3/h8-10,12H,5-7H2,1-4H3
InChIKeyOTFJUGIQGDUBQN-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.99
Rot. Bonds5

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

(1-butyl-3-methyl-2H-imidazol-2-yl) 2-methylpropanoate (PubChem CID 66664934) 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) 2-methylpropanoate.

Molecular Properties

Compound Name(1-butyl-3-methyl-2H-imidazol-2-yl) 2-methylpropanoate
PubChem CID66664934
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(1-butyl-3-methyl-2H-imidazol-2-yl) 2-methylpropanoate
SMILESCCCCN1C=CN(C)C1OC(=O)C(C)C
InChIInChI=1S/C12H22N2O2/c1-5-6-7-14-9-8-13(4)12(14)16-11(15)10(2)3/h8-10,12H,5-7H2,1-4H3
InChIKeyOTFJUGIQGDUBQN-UHFFFAOYSA-N
XLogP1.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.99
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) 2-methylpropanoate?
The IUPAC name of (1-butyl-3-methyl-2H-imidazol-2-yl) 2-methylpropanoate (CID 66664934) is (1-butyl-3-methyl-2H-imidazol-2-yl) 2-methylpropanoate.
What is the SMILES notation for (1-butyl-3-methyl-2H-imidazol-2-yl) 2-methylpropanoate?
The canonical SMILES for (1-butyl-3-methyl-2H-imidazol-2-yl) 2-methylpropanoate is CCCCN1C=CN(C)C1OC(=O)C(C)C.
What is the InChIKey of (1-butyl-3-methyl-2H-imidazol-2-yl) 2-methylpropanoate?
The InChIKey is OTFJUGIQGDUBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-5-6-7-14-9-8-13(4)12(14)16-11(15)10(2)3/h8-10,12H,5-7H2,1-4H3.
What are the key properties of (1-butyl-3-methyl-2H-imidazol-2-yl) 2-methylpropanoate?
(1-butyl-3-methyl-2H-imidazol-2-yl) 2-methylpropanoate has a molecular weight of 226.32 g/mol, XLogP of 1.99, 5 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) 2-methylpropanoate is sourced from PubChem (CID 66664934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).