1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one

C16H18N2O3 — CID 80580206

IUPAC1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one
SMILESCCn1ccn(Cc2cc(C#CCO)ccc2OC)c1=O
InChIInChI=1S/C16H18N2O3/c1-3-17-8-9-18(16(17)20)12-14-11-13(5-4-10-19)6-7-15(14)21-2/h6-9,11,19H,3,10,12H2,1-2H3
InChIKeyIBWBYKBYRUXYAZ-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.07
Rot. Bonds4

About 1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one

1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one (PubChem CID 80580206) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one
PubChem CID80580206
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one
SMILESCCn1ccn(Cc2cc(C#CCO)ccc2OC)c1=O
InChIInChI=1S/C16H18N2O3/c1-3-17-8-9-18(16(17)20)12-14-11-13(5-4-10-19)6-7-15(14)21-2/h6-9,11,19H,3,10,12H2,1-2H3
InChIKeyIBWBYKBYRUXYAZ-UHFFFAOYSA-N
XLogP1.07
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one
CID 63206045
4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione
CID 66084624
3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 62932654
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 54970322
1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol
CID 102964565
1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-3-methylimidazol-2-one
CID 80583236
3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
CID 62141418
1-[(5-acetyl-2-methoxyphenyl)methyl]-3-propylimidazol-2-one
CID 80580041
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
1-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-3-propylimidazol-2-one
CID 80581760
3-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol
CID 103284677
3-(3,4-diethoxyphenyl)prop-2-yn-1-ol
CID 60799677

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one?
The IUPAC name of 1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one (CID 80580206) is 1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one.
What is the SMILES notation for 1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one?
The canonical SMILES for 1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one is CCn1ccn(Cc2cc(C#CCO)ccc2OC)c1=O.
What is the InChIKey of 1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one?
The InChIKey is IBWBYKBYRUXYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-17-8-9-18(16(17)20)12-14-11-13(5-4-10-19)6-7-15(14)21-2/h6-9,11,19H,3,10,12H2,1-2H3.
What are the key properties of 1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one?
1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one has a molecular weight of 286.33 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one is sourced from PubChem (CID 80580206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).