ethyl 2-[2-(1-methylimidazol-2-yl)ethylamino]butanoate

C12H21N3O2 — CID 64669742

IUPACethyl 2-[2-(1-methylimidazol-2-yl)ethylamino]butanoate
SMILESCCOC(=O)C(CC)NCCc1nccn1C
InChIInChI=1S/C12H21N3O2/c1-4-10(12(16)17-5-2)13-7-6-11-14-8-9-15(11)3/h8-10,13H,4-7H2,1-3H3
InChIKeyFJHJJSDVFIGOHO-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.89
Rot. Bonds7

About ethyl 2-[2-(1-methylimidazol-2-yl)ethylamino]butanoate

ethyl 2-[2-(1-methylimidazol-2-yl)ethylamino]butanoate (PubChem CID 64669742) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 2-[2-(1-methylimidazol-2-yl)ethylamino]butanoate.

Molecular Properties

Compound Nameethyl 2-[2-(1-methylimidazol-2-yl)ethylamino]butanoate
PubChem CID64669742
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 2-[2-(1-methylimidazol-2-yl)ethylamino]butanoate
SMILESCCOC(=O)C(CC)NCCc1nccn1C
InChIInChI=1S/C12H21N3O2/c1-4-10(12(16)17-5-2)13-7-6-11-14-8-9-15(11)3/h8-10,13H,4-7H2,1-3H3
InChIKeyFJHJJSDVFIGOHO-UHFFFAOYSA-N
XLogP0.89
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-hydroxy-2-[2-(1-methylimidazol-2-yl)ethylamino]butanimidamide
CID 77031327
3-methoxy-2-[2-(1-methylimidazol-2-yl)ethylamino]propanoic acid
CID 103247006
3-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-2-amine
CID 61213705
ethyl 2-amino-3-(1-methylimidazol-2-yl)propanoate
CID 62961673
ethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate
CID 79738546
2-(butan-2-ylamino)-N-[2-(1-methylimidazol-2-yl)ethyl]acetamide
CID 61210159
1-ethoxy-3-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]butan-2-amine
CID 114114925
1-[2-(1-methylimidazol-2-yl)ethyl]-3-propylthiourea
CID 116508135
N-[2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 61214414
N-[2-(1-methylimidazol-2-yl)ethyl]-1-(3-methylpyrazin-2-yl)ethanamine
CID 102612667
methanamine;1-methyl-2-propylimidazole
CID 164902083
ethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate
CID 64669570

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-methylimidazol-2-yl)ethylamino]butanoate?
The IUPAC name of ethyl 2-[2-(1-methylimidazol-2-yl)ethylamino]butanoate (CID 64669742) is ethyl 2-[2-(1-methylimidazol-2-yl)ethylamino]butanoate.
What is the SMILES notation for ethyl 2-[2-(1-methylimidazol-2-yl)ethylamino]butanoate?
The canonical SMILES for ethyl 2-[2-(1-methylimidazol-2-yl)ethylamino]butanoate is CCOC(=O)C(CC)NCCc1nccn1C.
What is the InChIKey of ethyl 2-[2-(1-methylimidazol-2-yl)ethylamino]butanoate?
The InChIKey is FJHJJSDVFIGOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-10(12(16)17-5-2)13-7-6-11-14-8-9-15(11)3/h8-10,13H,4-7H2,1-3H3.
What are the key properties of ethyl 2-[2-(1-methylimidazol-2-yl)ethylamino]butanoate?
ethyl 2-[2-(1-methylimidazol-2-yl)ethylamino]butanoate has a molecular weight of 239.32 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-methylimidazol-2-yl)ethylamino]butanoate is sourced from PubChem (CID 64669742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).