methyl 3-[4-(ethylaminomethyl)imidazol-1-yl]propanoate

C10H17N3O2 — CID 106718603

IUPACmethyl 3-[4-(ethylaminomethyl)imidazol-1-yl]propanoate
SMILESCCNCc1cn(CCC(=O)OC)cn1
InChIInChI=1S/C10H17N3O2/c1-3-11-6-9-7-13(8-12-9)5-4-10(14)15-2/h7-8,11H,3-6H2,1-2H3
InChIKeyKXBBUUIVHPETBK-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.56
Rot. Bonds6

About methyl 3-[4-(ethylaminomethyl)imidazol-1-yl]propanoate

methyl 3-[4-(ethylaminomethyl)imidazol-1-yl]propanoate (PubChem CID 106718603) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 3-[4-(ethylaminomethyl)imidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(ethylaminomethyl)imidazol-1-yl]propanoate
PubChem CID106718603
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Namemethyl 3-[4-(ethylaminomethyl)imidazol-1-yl]propanoate
SMILESCCNCc1cn(CCC(=O)OC)cn1
InChIInChI=1S/C10H17N3O2/c1-3-11-6-9-7-13(8-12-9)5-4-10(14)15-2/h7-8,11H,3-6H2,1-2H3
InChIKeyKXBBUUIVHPETBK-UHFFFAOYSA-N
XLogP0.56
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(ethylaminomethyl)imidazol-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(ethylaminomethyl)imidazol-1-yl]propanoate (CID 106718603) is methyl 3-[4-(ethylaminomethyl)imidazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(ethylaminomethyl)imidazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(ethylaminomethyl)imidazol-1-yl]propanoate is CCNCc1cn(CCC(=O)OC)cn1.
What is the InChIKey of methyl 3-[4-(ethylaminomethyl)imidazol-1-yl]propanoate?
The InChIKey is KXBBUUIVHPETBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-3-11-6-9-7-13(8-12-9)5-4-10(14)15-2/h7-8,11H,3-6H2,1-2H3.
What are the key properties of methyl 3-[4-(ethylaminomethyl)imidazol-1-yl]propanoate?
methyl 3-[4-(ethylaminomethyl)imidazol-1-yl]propanoate has a molecular weight of 211.26 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(ethylaminomethyl)imidazol-1-yl]propanoate is sourced from PubChem (CID 106718603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).