methyl 3-[(3-ethylimidazol-4-yl)methyl-methylamino]-2-methylpropanoate

C12H21N3O2 — CID 66153384

IUPACmethyl 3-[(3-ethylimidazol-4-yl)methyl-methylamino]-2-methylpropanoate
SMILESCCn1cncc1CN(C)CC(C)C(=O)OC
InChIInChI=1S/C12H21N3O2/c1-5-15-9-13-6-11(15)8-14(3)7-10(2)12(16)17-4/h6,9-10H,5,7-8H2,1-4H3
InChIKeyZQPBVXGXWBUHNU-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.14
Rot. Bonds6

About methyl 3-[(3-ethylimidazol-4-yl)methyl-methylamino]-2-methylpropanoate

methyl 3-[(3-ethylimidazol-4-yl)methyl-methylamino]-2-methylpropanoate (PubChem CID 66153384) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is methyl 3-[(3-ethylimidazol-4-yl)methyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-ethylimidazol-4-yl)methyl-methylamino]-2-methylpropanoate
PubChem CID66153384
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Namemethyl 3-[(3-ethylimidazol-4-yl)methyl-methylamino]-2-methylpropanoate
SMILESCCn1cncc1CN(C)CC(C)C(=O)OC
InChIInChI=1S/C12H21N3O2/c1-5-15-9-13-6-11(15)8-14(3)7-10(2)12(16)17-4/h6,9-10H,5,7-8H2,1-4H3
InChIKeyZQPBVXGXWBUHNU-UHFFFAOYSA-N
XLogP1.14
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-ethylimidazol-4-yl)methyl-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(3-ethylimidazol-4-yl)methyl-methylamino]-2-methylpropanoate (CID 66153384) is methyl 3-[(3-ethylimidazol-4-yl)methyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(3-ethylimidazol-4-yl)methyl-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(3-ethylimidazol-4-yl)methyl-methylamino]-2-methylpropanoate is CCn1cncc1CN(C)CC(C)C(=O)OC.
What is the InChIKey of methyl 3-[(3-ethylimidazol-4-yl)methyl-methylamino]-2-methylpropanoate?
The InChIKey is ZQPBVXGXWBUHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-15-9-13-6-11(15)8-14(3)7-10(2)12(16)17-4/h6,9-10H,5,7-8H2,1-4H3.
What are the key properties of methyl 3-[(3-ethylimidazol-4-yl)methyl-methylamino]-2-methylpropanoate?
methyl 3-[(3-ethylimidazol-4-yl)methyl-methylamino]-2-methylpropanoate has a molecular weight of 239.32 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-ethylimidazol-4-yl)methyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 66153384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).