1-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]ethanone;1-(4-fluoro-2-hydroxyphenyl)ethanone;1-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]ethanone

C34H44FN5O5 — CID 157099356

IUPAC1-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]ethanone;1-(4-fluoro-2-hydroxyphenyl)ethanone;1-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(F)cc1O.CC(=O)c1ccc(N2CCN(C)CC2)cc1N.CC(=O)c1ccc(N2CCN(C)CC2)cc1O
InChIInChI=1S/C13H19N3O.C13H18N2O2.C8H7FO2/c1-10(17)12-4-3-11(9-13(12)14)16-7-5-15(2)6-8-16;1-10(16)12-4-3-11(9-13(12)17)15-7-5-14(2)6-8-15;1-5(10)7-3-2-6(9)4-8(7)11/h3-4,9H,5-8,14H2,1-2H3;3-4,9,17H,5-8H2,1-2H3;2-4,11H,1H3
InChIKeyAFOXFSMLQCZJFQ-UHFFFAOYSA-N
MW621.75 g/mol
LogP4.30
Rot. Bonds5

About 1-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]ethanone;1-(4-fluoro-2-hydroxyphenyl)ethanone;1-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]ethanone

1-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]ethanone;1-(4-fluoro-2-hydroxyphenyl)ethanone;1-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]ethanone (PubChem CID 157099356) has the molecular formula C34H44FN5O5 and a molecular weight of 621.75 g/mol. Its IUPAC name is 1-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]ethanone;1-(4-fluoro-2-hydroxyphenyl)ethanone;1-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]ethanone;1-(4-fluoro-2-hydroxyphenyl)ethanone;1-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]ethanone
PubChem CID157099356
Molecular FormulaC34H44FN5O5
Molecular Weight621.75 g/mol
Exact Mass621.33
IUPAC Name1-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]ethanone;1-(4-fluoro-2-hydroxyphenyl)ethanone;1-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(F)cc1O.CC(=O)c1ccc(N2CCN(C)CC2)cc1N.CC(=O)c1ccc(N2CCN(C)CC2)cc1O
InChIInChI=1S/C13H19N3O.C13H18N2O2.C8H7FO2/c1-10(17)12-4-3-11(9-13(12)14)16-7-5-15(2)6-8-16;1-10(16)12-4-3-11(9-13(12)17)15-7-5-14(2)6-8-15;1-5(10)7-3-2-6(9)4-8(7)11/h3-4,9H,5-8,14H2,1-2H3;3-4,9,17H,5-8H2,1-2H3;2-4,11H,1H3
InChIKeyAFOXFSMLQCZJFQ-UHFFFAOYSA-N
XLogP4.30
TPSA130.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.75
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(azetidin-1-yl)-2-hydroxyphenyl]ethanone
CID 130547309
1-[2-amino-4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
CID 104528170
1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone
CID 104528796
1-[2-hydroxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]ethanone
CID 79590190
1-(2-amino-4-morpholin-4-ylphenyl)ethanone;dihydrochloride
CID 70180295
1-[2-amino-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone
CID 113423185
1-[4-(1,3-dihydroisoindol-2-yl)-2-hydroxyphenyl]ethanone
CID 79601015
4-(4-methylpiperazin-1-yl)benzene-1,2-diol
CID 84676102
(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 113346238
1-[4-(3-ethyl-4-methylpiperazin-1-yl)-2-hydroxyphenyl]ethanone
CID 79601191
1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone
CID 104528853
1-[2-amino-4-(2-methylmorpholin-4-yl)phenyl]ethanone
CID 104528165

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]ethanone;1-(4-fluoro-2-hydroxyphenyl)ethanone;1-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]ethanone;1-(4-fluoro-2-hydroxyphenyl)ethanone;1-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]ethanone (CID 157099356) is 1-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]ethanone;1-(4-fluoro-2-hydroxyphenyl)ethanone;1-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]ethanone;1-(4-fluoro-2-hydroxyphenyl)ethanone;1-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]ethanone;1-(4-fluoro-2-hydroxyphenyl)ethanone;1-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]ethanone is CC(=O)c1ccc(F)cc1O.CC(=O)c1ccc(N2CCN(C)CC2)cc1N.CC(=O)c1ccc(N2CCN(C)CC2)cc1O.
What is the InChIKey of 1-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]ethanone;1-(4-fluoro-2-hydroxyphenyl)ethanone;1-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]ethanone?
The InChIKey is AFOXFSMLQCZJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O.C13H18N2O2.C8H7FO2/c1-10(17)12-4-3-11(9-13(12)14)16-7-5-15(2)6-8-16;1-10(16)12-4-3-11(9-13(12)17)15-7-5-14(2)6-8-15;1-5(10)7-3-2-6(9)4-8(7)11/h3-4,9H,5-8,14H2,1-2H3;3-4,9,17H,5-8H2,1-2H3;2-4,11H,1H3.
What are the key properties of 1-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]ethanone;1-(4-fluoro-2-hydroxyphenyl)ethanone;1-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]ethanone?
1-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]ethanone;1-(4-fluoro-2-hydroxyphenyl)ethanone;1-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]ethanone has a molecular weight of 621.75 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]ethanone;1-(4-fluoro-2-hydroxyphenyl)ethanone;1-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]ethanone is sourced from PubChem (CID 157099356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).