1-[2-amino-4-(3,5-dimethylpiperazin-1-yl)phenyl]ethanone

C14H21N3O — CID 69195971

IUPAC1-[2-amino-4-(3,5-dimethylpiperazin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CC(C)NC(C)C2)cc1N
InChIInChI=1S/C14H21N3O/c1-9-7-17(8-10(2)16-9)12-4-5-13(11(3)18)14(15)6-12/h4-6,9-10,16H,7-8,15H2,1-3H3
InChIKeyPXAFHBINFZMUFL-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.66
Rot. Bonds2

About 1-[2-amino-4-(3,5-dimethylpiperazin-1-yl)phenyl]ethanone

1-[2-amino-4-(3,5-dimethylpiperazin-1-yl)phenyl]ethanone (PubChem CID 69195971) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[2-amino-4-(3,5-dimethylpiperazin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-(3,5-dimethylpiperazin-1-yl)phenyl]ethanone
PubChem CID69195971
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-[2-amino-4-(3,5-dimethylpiperazin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CC(C)NC(C)C2)cc1N
InChIInChI=1S/C14H21N3O/c1-9-7-17(8-10(2)16-9)12-4-5-13(11(3)18)14(15)6-12/h4-6,9-10,16H,7-8,15H2,1-3H3
InChIKeyPXAFHBINFZMUFL-UHFFFAOYSA-N
XLogP1.66
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-4-(3,5-dimethylpiperidin-1-yl)phenyl]ethanone
CID 113423171
1-[2-amino-4-(2-methylmorpholin-4-yl)phenyl]ethanone
CID 104528165
1-[2-amino-4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
CID 104528170
1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone
CID 104528853
1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
CID 104529165
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-[2-amino-4-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]ethanone
CID 102742841
1-[2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanone
CID 104528817
1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone
CID 104529017
1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone
CID 104528796
1-[2-amino-4-(3-propoxypiperidin-1-yl)phenyl]ethanone
CID 104528611

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(3,5-dimethylpiperazin-1-yl)phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-(3,5-dimethylpiperazin-1-yl)phenyl]ethanone (CID 69195971) is 1-[2-amino-4-(3,5-dimethylpiperazin-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-(3,5-dimethylpiperazin-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-(3,5-dimethylpiperazin-1-yl)phenyl]ethanone is CC(=O)c1ccc(N2CC(C)NC(C)C2)cc1N.
What is the InChIKey of 1-[2-amino-4-(3,5-dimethylpiperazin-1-yl)phenyl]ethanone?
The InChIKey is PXAFHBINFZMUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-9-7-17(8-10(2)16-9)12-4-5-13(11(3)18)14(15)6-12/h4-6,9-10,16H,7-8,15H2,1-3H3.
What are the key properties of 1-[2-amino-4-(3,5-dimethylpiperazin-1-yl)phenyl]ethanone?
1-[2-amino-4-(3,5-dimethylpiperazin-1-yl)phenyl]ethanone has a molecular weight of 247.34 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(3,5-dimethylpiperazin-1-yl)phenyl]ethanone is sourced from PubChem (CID 69195971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).