4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione

C15H16N2O4 — CID 66084624

IUPAC4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione
SMILESCOc1ccc(C#CCO)cc1CN1CC(=O)NC(=O)C1
InChIInChI=1S/C15H16N2O4/c1-21-13-5-4-11(3-2-6-18)7-12(13)8-17-9-14(19)16-15(20)10-17/h4-5,7,18H,6,8-10H2,1H3,(H,16,19,20)
InChIKeyRORDYFMFZXQIOD-UHFFFAOYSA-N
MW288.30 g/mol
LogP-0.50
Rot. Bonds3

About 4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione

4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione (PubChem CID 66084624) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione
PubChem CID66084624
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione
SMILESCOc1ccc(C#CCO)cc1CN1CC(=O)NC(=O)C1
InChIInChI=1S/C15H16N2O4/c1-21-13-5-4-11(3-2-6-18)7-12(13)8-17-9-14(19)16-15(20)10-17/h4-5,7,18H,6,8-10H2,1H3,(H,16,19,20)
InChIKeyRORDYFMFZXQIOD-UHFFFAOYSA-N
XLogP-0.50
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 62932654
1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one
CID 80580206
1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol
CID 102964565
1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one
CID 63206045
4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione
CID 66084808
4-[(3,4-dimethoxyphenyl)methyl]piperazine-2,6-dione
CID 63789962
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 54970322
3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
CID 62141418
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
4-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazine-2,6-dione
CID 66084823
4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one
CID 65366205
4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-2-one
CID 8548890

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione?
The IUPAC name of 4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione (CID 66084624) is 4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione?
The canonical SMILES for 4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione is COc1ccc(C#CCO)cc1CN1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione?
The InChIKey is RORDYFMFZXQIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-21-13-5-4-11(3-2-6-18)7-12(13)8-17-9-14(19)16-15(20)10-17/h4-5,7,18H,6,8-10H2,1H3,(H,16,19,20).
What are the key properties of 4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione?
4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione has a molecular weight of 288.30 g/mol, XLogP of -0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione is sourced from PubChem (CID 66084624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).