ethyl 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)butanoate

C12H21N3O2 — CID 63039386

IUPACethyl 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)butanoate
SMILESCCOC(=O)C(CCn1cnc(C)c1C)NC
InChIInChI=1S/C12H21N3O2/c1-5-17-12(16)11(13-4)6-7-15-8-14-9(2)10(15)3/h8,11,13H,5-7H2,1-4H3
InChIKeyRTKVXTJYJCTKIS-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.04
Rot. Bonds6

About ethyl 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)butanoate

ethyl 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)butanoate (PubChem CID 63039386) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)butanoate
PubChem CID63039386
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)butanoate
SMILESCCOC(=O)C(CCn1cnc(C)c1C)NC
InChIInChI=1S/C12H21N3O2/c1-5-17-12(16)11(13-4)6-7-15-8-14-9(2)10(15)3/h8,11,13H,5-7H2,1-4H3
InChIKeyRTKVXTJYJCTKIS-UHFFFAOYSA-N
XLogP1.04
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)butanoate?
The IUPAC name of ethyl 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)butanoate (CID 63039386) is ethyl 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)butanoate.
What is the SMILES notation for ethyl 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)butanoate?
The canonical SMILES for ethyl 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)butanoate is CCOC(=O)C(CCn1cnc(C)c1C)NC.
What is the InChIKey of ethyl 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)butanoate?
The InChIKey is RTKVXTJYJCTKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-17-12(16)11(13-4)6-7-15-8-14-9(2)10(15)3/h8,11,13H,5-7H2,1-4H3.
What are the key properties of ethyl 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)butanoate?
ethyl 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)butanoate has a molecular weight of 239.32 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)butanoate is sourced from PubChem (CID 63039386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).