4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one

C16H20N2O3 — CID 64693098

IUPAC4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
SMILESCOc1ccc(CN2CCN(C)C(=O)C2)cc1C#CCO
InChIInChI=1S/C16H20N2O3/c1-17-7-8-18(12-16(17)20)11-13-5-6-15(21-2)14(10-13)4-3-9-19/h5-6,10,19H,7-9,11-12H2,1-2H3
InChIKeyPRSWXNDQFFAYKD-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.31
Rot. Bonds3

About 4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one

4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one (PubChem CID 64693098) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
PubChem CID64693098
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
SMILESCOc1ccc(CN2CCN(C)C(=O)C2)cc1C#CCO
InChIInChI=1S/C16H20N2O3/c1-17-7-8-18(12-16(17)20)11-13-5-6-15(21-2)14(10-13)4-3-9-19/h5-6,10,19H,7-9,11-12H2,1-2H3
InChIKeyPRSWXNDQFFAYKD-UHFFFAOYSA-N
XLogP0.31
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpiperazin-2-one
CID 64693730
3-[2-methoxy-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 102964619
4-[[3-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
CID 97276412
2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 106788353
3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol
CID 104968463
2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889140
1-[[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]methyl]-3-methylpyrrolidin-3-ol
CID 103357980
2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide
CID 114231350
3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol
CID 54974859
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 64693242
3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol
CID 54974372
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one (CID 64693098) is 4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one is COc1ccc(CN2CCN(C)C(=O)C2)cc1C#CCO.
What is the InChIKey of 4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one?
The InChIKey is PRSWXNDQFFAYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-17-7-8-18(12-16(17)20)11-13-5-6-15(21-2)14(10-13)4-3-9-19/h5-6,10,19H,7-9,11-12H2,1-2H3.
What are the key properties of 4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one?
4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one has a molecular weight of 288.35 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 64693098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).