4-[3-(3-hydroxyprop-1-ynyl)benzoyl]-3,3-dimethylpiperazin-2-one

C16H18N2O3 — CID 63601254

IUPAC4-[3-(3-hydroxyprop-1-ynyl)benzoyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1cccc(C#CCO)c1
InChIInChI=1S/C16H18N2O3/c1-16(2)15(21)17-8-9-18(16)14(20)13-7-3-5-12(11-13)6-4-10-19/h3,5,7,11,19H,8-10H2,1-2H3,(H,17,21)
InChIKeyFCSGAZFDGYYVCF-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.38
Rot. Bonds1

About 4-[3-(3-hydroxyprop-1-ynyl)benzoyl]-3,3-dimethylpiperazin-2-one

4-[3-(3-hydroxyprop-1-ynyl)benzoyl]-3,3-dimethylpiperazin-2-one (PubChem CID 63601254) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[3-(3-hydroxyprop-1-ynyl)benzoyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(3-hydroxyprop-1-ynyl)benzoyl]-3,3-dimethylpiperazin-2-one
PubChem CID63601254
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name4-[3-(3-hydroxyprop-1-ynyl)benzoyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1cccc(C#CCO)c1
InChIInChI=1S/C16H18N2O3/c1-16(2)15(21)17-8-9-18(16)14(20)13-7-3-5-12(11-13)6-4-10-19/h3,5,7,11,19H,8-10H2,1-2H3,(H,17,21)
InChIKeyFCSGAZFDGYYVCF-UHFFFAOYSA-N
XLogP0.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-difluorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362058
3,3-dimethyl-4-(pyridine-3-carbonyl)piperazin-2-one
CID 63362105
4-(3-methoxy-4-methylbenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362140
4-(4-benzylbenzoyl)-3,3-dimethylpiperazin-2-one
CID 16863809
4-(3,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 55218363
4-(3-amino-4-methoxybenzoyl)-3,3-dimethylpiperazin-2-one
CID 63596087
4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazin-2-one
CID 81005031
4-(1,3-dihydro-2-benzofuran-5-carbonyl)-3,3-dimethylpiperazin-2-one
CID 63744029
4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide
CID 63606089
4-(2-chlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362538
3,3-dimethyl-4-(3,4,5-trimethoxybenzoyl)piperazin-2-one
CID 16863762
4-(2,3-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63361938

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-hydroxyprop-1-ynyl)benzoyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[3-(3-hydroxyprop-1-ynyl)benzoyl]-3,3-dimethylpiperazin-2-one (CID 63601254) is 4-[3-(3-hydroxyprop-1-ynyl)benzoyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[3-(3-hydroxyprop-1-ynyl)benzoyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[3-(3-hydroxyprop-1-ynyl)benzoyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)c1cccc(C#CCO)c1.
What is the InChIKey of 4-[3-(3-hydroxyprop-1-ynyl)benzoyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is FCSGAZFDGYYVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-16(2)15(21)17-8-9-18(16)14(20)13-7-3-5-12(11-13)6-4-10-19/h3,5,7,11,19H,8-10H2,1-2H3,(H,17,21).
What are the key properties of 4-[3-(3-hydroxyprop-1-ynyl)benzoyl]-3,3-dimethylpiperazin-2-one?
4-[3-(3-hydroxyprop-1-ynyl)benzoyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 286.33 g/mol, XLogP of 0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-hydroxyprop-1-ynyl)benzoyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63601254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).