methyl 2-(ethylamino)-4-(2-ethylimidazol-1-yl)butanoate

C12H21N3O2 — CID 55143375

IUPACmethyl 2-(ethylamino)-4-(2-ethylimidazol-1-yl)butanoate
SMILESCCNC(CCn1ccnc1CC)C(=O)OC
InChIInChI=1S/C12H21N3O2/c1-4-11-14-7-9-15(11)8-6-10(13-5-2)12(16)17-3/h7,9-10,13H,4-6,8H2,1-3H3
InChIKeyQFDNBWBNDSBFDI-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.99
Rot. Bonds7

About methyl 2-(ethylamino)-4-(2-ethylimidazol-1-yl)butanoate

methyl 2-(ethylamino)-4-(2-ethylimidazol-1-yl)butanoate (PubChem CID 55143375) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is methyl 2-(ethylamino)-4-(2-ethylimidazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(ethylamino)-4-(2-ethylimidazol-1-yl)butanoate
PubChem CID55143375
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Namemethyl 2-(ethylamino)-4-(2-ethylimidazol-1-yl)butanoate
SMILESCCNC(CCn1ccnc1CC)C(=O)OC
InChIInChI=1S/C12H21N3O2/c1-4-11-14-7-9-15(11)8-6-10(13-5-2)12(16)17-3/h7,9-10,13H,4-6,8H2,1-3H3
InChIKeyQFDNBWBNDSBFDI-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(ethylamino)-4-(2-ethylimidazol-1-yl)butan-1-ol
CID 64809680
ethyl 2-(cyclopropylamino)-4-(2-ethylimidazol-1-yl)butanoate
CID 63040700
2-(ethylamino)-4-(2-methylimidazol-1-yl)butanoic acid
CID 63038987
methyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate
CID 63039554
methyl 2-hydroxy-3-(1-propylimidazol-2-yl)propanoate
CID 79744437
2-ethyl-1-[6-(2-ethylimidazol-1-yl)hexyl]imidazole
CID 132598751
3-(2-ethylimidazol-1-yl)propanoic acid
CID 579344
(2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid
CID 126445443
ethane;2-ethyl-1-(2-methoxyethyl)imidazole
CID 164585283
methyl 2-(methylamino)-4-(2-thiophen-2-ylimidazol-1-yl)butanoate
CID 55143949
methyl 2-amino-4-(2-methylimidazol-1-yl)butanoate
CID 63039745
6-(2-ethylimidazol-1-yl)-N-methylhexan-3-amine
CID 106800331

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylamino)-4-(2-ethylimidazol-1-yl)butanoate?
The IUPAC name of methyl 2-(ethylamino)-4-(2-ethylimidazol-1-yl)butanoate (CID 55143375) is methyl 2-(ethylamino)-4-(2-ethylimidazol-1-yl)butanoate.
What is the SMILES notation for methyl 2-(ethylamino)-4-(2-ethylimidazol-1-yl)butanoate?
The canonical SMILES for methyl 2-(ethylamino)-4-(2-ethylimidazol-1-yl)butanoate is CCNC(CCn1ccnc1CC)C(=O)OC.
What is the InChIKey of methyl 2-(ethylamino)-4-(2-ethylimidazol-1-yl)butanoate?
The InChIKey is QFDNBWBNDSBFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-11-14-7-9-15(11)8-6-10(13-5-2)12(16)17-3/h7,9-10,13H,4-6,8H2,1-3H3.
What are the key properties of methyl 2-(ethylamino)-4-(2-ethylimidazol-1-yl)butanoate?
methyl 2-(ethylamino)-4-(2-ethylimidazol-1-yl)butanoate has a molecular weight of 239.32 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylamino)-4-(2-ethylimidazol-1-yl)butanoate is sourced from PubChem (CID 55143375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).