2-(4-aminophenoxy)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone

C15H19N3O2 — CID 61114349

IUPAC2-(4-aminophenoxy)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone
SMILESC#CCN1CCN(C(=O)COc2ccc(N)cc2)CC1
InChIInChI=1S/C15H19N3O2/c1-2-7-17-8-10-18(11-9-17)15(19)12-20-14-5-3-13(16)4-6-14/h1,3-6H,7-12,16H2
InChIKeyRWAORBKBVZSXIV-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.43
Rot. Bonds4

About 2-(4-aminophenoxy)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone

2-(4-aminophenoxy)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone (PubChem CID 61114349) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-(4-aminophenoxy)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-aminophenoxy)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone
PubChem CID61114349
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-(4-aminophenoxy)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone
SMILESC#CCN1CCN(C(=O)COc2ccc(N)cc2)CC1
InChIInChI=1S/C15H19N3O2/c1-2-7-17-8-10-18(11-9-17)15(19)12-20-14-5-3-13(16)4-6-14/h1,3-6H,7-12,16H2
InChIKeyRWAORBKBVZSXIV-UHFFFAOYSA-N
XLogP0.43
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-prop-2-ynylpiperazin-1-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone
CID 159630951
2-(4-aminophenoxy)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62205697
2-(4-aminophenoxy)-1-(4,4-diethylpiperidin-1-yl)ethanone
CID 63157389
2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone
CID 61418710
2-hydroxy-1-(4-prop-2-ynylpiperazin-1-yl)ethanone
CID 130608896
2-(4-aminophenoxy)-1-(4-tert-butylpiperidin-1-yl)ethanone
CID 62090187
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
2-(4-aminophenoxy)-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 63971281
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone
CID 80659936
2-(4-aminophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 28689718
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenoxy)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-aminophenoxy)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone (CID 61114349) is 2-(4-aminophenoxy)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-aminophenoxy)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-aminophenoxy)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone is C#CCN1CCN(C(=O)COc2ccc(N)cc2)CC1.
What is the InChIKey of 2-(4-aminophenoxy)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone?
The InChIKey is RWAORBKBVZSXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-7-17-8-10-18(11-9-17)15(19)12-20-14-5-3-13(16)4-6-14/h1,3-6H,7-12,16H2.
What are the key properties of 2-(4-aminophenoxy)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone?
2-(4-aminophenoxy)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone has a molecular weight of 273.34 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenoxy)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone is sourced from PubChem (CID 61114349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).