ethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate

C10H17N3O2 — CID 123403856

IUPACethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate
SMILESCCOC(=O)C(Cc1cn(C)cn1)NC
InChIInChI=1S/C10H17N3O2/c1-4-15-10(14)9(11-2)5-8-6-13(3)7-12-8/h6-7,9,11H,4-5H2,1-3H3
InChIKeyYBBOIAGNHPTVJO-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.11
Rot. Bonds5

About ethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate

ethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate (PubChem CID 123403856) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate
PubChem CID123403856
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nameethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate
SMILESCCOC(=O)C(Cc1cn(C)cn1)NC
InChIInChI=1S/C10H17N3O2/c1-4-15-10(14)9(11-2)5-8-6-13(3)7-12-8/h6-7,9,11H,4-5H2,1-3H3
InChIKeyYBBOIAGNHPTVJO-UHFFFAOYSA-N
XLogP0.11
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid
CID 126739603
ethyl 2-(1-methylimidazol-4-yl)acetate
CID 77134384
methyl (1-methylimidazol-4-yl)methyl carbonate
CID 89314000
(2R)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
CID 6993114
(2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid
CID 90775486
methyl (2S)-3-(1-methylimidazol-4-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoate
CID 59096124
ethyl 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)butanoate
CID 63039386
(2S)-2-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid
CID 125425063
ethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate
CID 171867145
methyl (2S)-2-amino-4-(1-methylimidazol-4-yl)butanoate
CID 124706134
(2R)-3-(1-methylimidazol-4-yl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]propanoic acid
CID 166310406
2,3-dimethyl-4-(1-methylimidazol-4-yl)butanoic acid
CID 90756906

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate?
The IUPAC name of ethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate (CID 123403856) is ethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate?
The canonical SMILES for ethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate is CCOC(=O)C(Cc1cn(C)cn1)NC.
What is the InChIKey of ethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate?
The InChIKey is YBBOIAGNHPTVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-4-15-10(14)9(11-2)5-8-6-13(3)7-12-8/h6-7,9,11H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate?
ethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate has a molecular weight of 211.26 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 123403856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).