4-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1-methylpiperazin-2-one

C16H21N3O2 — CID 64695183

IUPAC4-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1-methylpiperazin-2-one
SMILESCN1CCN(CCOc2cccc(C#CCN)c2)CC1=O
InChIInChI=1S/C16H21N3O2/c1-18-8-9-19(13-16(18)20)10-11-21-15-6-2-4-14(12-15)5-3-7-17/h2,4,6,12H,7-11,13,17H2,1H3
InChIKeyZXOANAPYDBTVLG-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.15
Rot. Bonds4

About 4-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1-methylpiperazin-2-one

4-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1-methylpiperazin-2-one (PubChem CID 64695183) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1-methylpiperazin-2-one
PubChem CID64695183
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1-methylpiperazin-2-one
SMILESCN1CCN(CCOc2cccc(C#CCN)c2)CC1=O
InChIInChI=1S/C16H21N3O2/c1-18-8-9-19(13-16(18)20)10-11-21-15-6-2-4-14(12-15)5-3-7-17/h2,4,6,12H,7-11,13,17H2,1H3
InChIKeyZXOANAPYDBTVLG-UHFFFAOYSA-N
XLogP0.15
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.15
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-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1-methylpiperazin-2-one
CID 64695385
3-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 115561292
4-[2-[4-(2-aminoethyl)phenoxy]ethyl]-1-methylpiperazin-2-one
CID 64682601
4-[2-(4-bromophenoxy)ethyl]-1-methylpiperazin-2-one
CID 64694771
3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine
CID 114210068
3-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 61493808
3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 63192000
4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one
CID 102888609
3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine
CID 104564421
3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine
CID 106728270
3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine
CID 64566759
3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine
CID 114334348

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1-methylpiperazin-2-one (CID 64695183) is 4-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1-methylpiperazin-2-one is CN1CCN(CCOc2cccc(C#CCN)c2)CC1=O.
What is the InChIKey of 4-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1-methylpiperazin-2-one?
The InChIKey is ZXOANAPYDBTVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-18-8-9-19(13-16(18)20)10-11-21-15-6-2-4-14(12-15)5-3-7-17/h2,4,6,12H,7-11,13,17H2,1H3.
What are the key properties of 4-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1-methylpiperazin-2-one?
4-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1-methylpiperazin-2-one has a molecular weight of 287.36 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 64695183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).