4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione

C16H19N3O2 — CID 66075598

IUPAC4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1Cc1ccccc1C#CCN
InChIInChI=1S/C16H19N3O2/c1-16(2)15(21)18-14(20)11-19(16)10-13-7-4-3-6-12(13)8-5-9-17/h3-4,6-7H,9-11,17H2,1-2H3,(H,18,20,21)
InChIKeyLMEJLWYTGJDXOU-UHFFFAOYSA-N
MW285.35 g/mol
LogP0.23
Rot. Bonds2

About 4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione

4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66075598) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID66075598
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1Cc1ccccc1C#CCN
InChIInChI=1S/C16H19N3O2/c1-16(2)15(21)18-14(20)11-19(16)10-13-7-4-3-6-12(13)8-5-9-17/h3-4,6-7H,9-11,17H2,1-2H3,(H,18,20,21)
InChIKeyLMEJLWYTGJDXOU-UHFFFAOYSA-N
XLogP0.23
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid
CID 115462958
4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075711
1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one
CID 63003452
4-[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-3,3-dimethylpiperazine-2,6-dione
CID 66069410
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile
CID 114481242
3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102665537
2-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)ethoxy]benzonitrile
CID 66074556
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 66074560
2-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-6-methoxypyridazin-3-one
CID 105062005
1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one
CID 62962137
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropanamide
CID 54966873
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzohydrazide
CID 66074446

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione (CID 66075598) is 4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1Cc1ccccc1C#CCN.
What is the InChIKey of 4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is LMEJLWYTGJDXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-16(2)15(21)18-14(20)11-19(16)10-13-7-4-3-6-12(13)8-5-9-17/h3-4,6-7H,9-11,17H2,1-2H3,(H,18,20,21).
What are the key properties of 4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione?
4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 285.35 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66075598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).