N-[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-2-aminophenyl]prop-2-enamide

C17H22N4O4 — CID 90333757

IUPACN-[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-2-aminophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OCC(=O)N2CCN(C(C)=O)CC2)ccc1N
InChIInChI=1S/C17H22N4O4/c1-3-16(23)19-15-10-13(4-5-14(15)18)25-11-17(24)21-8-6-20(7-9-21)12(2)22/h3-5,10H,1,6-9,11,18H2,2H3,(H,19,23)
InChIKeyYPKNRYQONLIEMD-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.46
Rot. Bonds5

About N-[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-2-aminophenyl]prop-2-enamide

N-[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-2-aminophenyl]prop-2-enamide (PubChem CID 90333757) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-2-aminophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-2-aminophenyl]prop-2-enamide
PubChem CID90333757
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC NameN-[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-2-aminophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OCC(=O)N2CCN(C(C)=O)CC2)ccc1N
InChIInChI=1S/C17H22N4O4/c1-3-16(23)19-15-10-13(4-5-14(15)18)25-11-17(24)21-8-6-20(7-9-21)12(2)22/h3-5,10H,1,6-9,11,18H2,2H3,(H,19,23)
InChIKeyYPKNRYQONLIEMD-UHFFFAOYSA-N
XLogP0.46
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-amino-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
CID 90333510
N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide
CID 90333250
1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 51142094
1-(4-acetylpiperazin-1-yl)-2-(4-tert-butylphenoxy)ethanone
CID 78767794
ethyl 4-(2-naphthalen-2-yloxyacetyl)piperazine-1-carboxylate
CID 846270
3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]-N-methylbenzamide
CID 146084564
2-(3-aminophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 61095265
1-[4-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 134061611
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749765
2-(2-amino-5-methoxyanilino)-1-pyrrolidin-1-ylethanone
CID 113405856
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-2-aminophenyl]prop-2-enamide?
The IUPAC name of N-[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-2-aminophenyl]prop-2-enamide (CID 90333757) is N-[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-2-aminophenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-2-aminophenyl]prop-2-enamide?
The canonical SMILES for N-[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-2-aminophenyl]prop-2-enamide is C=CC(=O)Nc1cc(OCC(=O)N2CCN(C(C)=O)CC2)ccc1N.
What is the InChIKey of N-[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-2-aminophenyl]prop-2-enamide?
The InChIKey is YPKNRYQONLIEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-3-16(23)19-15-10-13(4-5-14(15)18)25-11-17(24)21-8-6-20(7-9-21)12(2)22/h3-5,10H,1,6-9,11,18H2,2H3,(H,19,23).
What are the key properties of N-[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-2-aminophenyl]prop-2-enamide?
N-[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-2-aminophenyl]prop-2-enamide has a molecular weight of 346.39 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-2-aminophenyl]prop-2-enamide is sourced from PubChem (CID 90333757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).