methyl 4-[2-(1-phenylethyl)imidazol-1-yl]butanoate

C16H20N2O2 — CID 56881128

IUPACmethyl 4-[2-(1-phenylethyl)imidazol-1-yl]butanoate
SMILESCOC(=O)CCCn1ccnc1C(C)c1ccccc1
InChIInChI=1S/C16H20N2O2/c1-13(14-7-4-3-5-8-14)16-17-10-12-18(16)11-6-9-15(19)20-2/h3-5,7-8,10,12-13H,6,9,11H2,1-2H3
InChIKeyXQLIURVIQWOPQM-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.99
Rot. Bonds6

About methyl 4-[2-(1-phenylethyl)imidazol-1-yl]butanoate

methyl 4-[2-(1-phenylethyl)imidazol-1-yl]butanoate (PubChem CID 56881128) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is methyl 4-[2-(1-phenylethyl)imidazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(1-phenylethyl)imidazol-1-yl]butanoate
PubChem CID56881128
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Namemethyl 4-[2-(1-phenylethyl)imidazol-1-yl]butanoate
SMILESCOC(=O)CCCn1ccnc1C(C)c1ccccc1
InChIInChI=1S/C16H20N2O2/c1-13(14-7-4-3-5-8-14)16-17-10-12-18(16)11-6-9-15(19)20-2/h3-5,7-8,10,12-13H,6,9,11H2,1-2H3
InChIKeyXQLIURVIQWOPQM-UHFFFAOYSA-N
XLogP2.99
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-phenylethyl)imidazol-1-yl]butanoate?
The IUPAC name of methyl 4-[2-(1-phenylethyl)imidazol-1-yl]butanoate (CID 56881128) is methyl 4-[2-(1-phenylethyl)imidazol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[2-(1-phenylethyl)imidazol-1-yl]butanoate?
The canonical SMILES for methyl 4-[2-(1-phenylethyl)imidazol-1-yl]butanoate is COC(=O)CCCn1ccnc1C(C)c1ccccc1.
What is the InChIKey of methyl 4-[2-(1-phenylethyl)imidazol-1-yl]butanoate?
The InChIKey is XQLIURVIQWOPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-13(14-7-4-3-5-8-14)16-17-10-12-18(16)11-6-9-15(19)20-2/h3-5,7-8,10,12-13H,6,9,11H2,1-2H3.
What are the key properties of methyl 4-[2-(1-phenylethyl)imidazol-1-yl]butanoate?
methyl 4-[2-(1-phenylethyl)imidazol-1-yl]butanoate has a molecular weight of 272.35 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-phenylethyl)imidazol-1-yl]butanoate is sourced from PubChem (CID 56881128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).