2-(3-aminophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone

C14H21N3O — CID 114085754

IUPAC2-(3-aminophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone
SMILESCC1CN(C)CCN1C(=O)Cc1cccc(N)c1
InChIInChI=1S/C14H21N3O/c1-11-10-16(2)6-7-17(11)14(18)9-12-4-3-5-13(15)8-12/h3-5,8,11H,6-7,9-10,15H2,1-2H3
InChIKeyWHWXDNGBEHJIRD-UHFFFAOYSA-N
MW247.34 g/mol
LogP0.97
Rot. Bonds2

About 2-(3-aminophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone

2-(3-aminophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone (PubChem CID 114085754) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(3-aminophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-aminophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone
PubChem CID114085754
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-(3-aminophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone
SMILESCC1CN(C)CCN1C(=O)Cc1cccc(N)c1
InChIInChI=1S/C14H21N3O/c1-11-10-16(2)6-7-17(11)14(18)9-12-4-3-5-13(15)8-12/h3-5,8,11H,6-7,9-10,15H2,1-2H3
InChIKeyWHWXDNGBEHJIRD-UHFFFAOYSA-N
XLogP0.97
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminophenyl)-1-[(3R)-3-methylmorpholin-4-yl]ethanone
CID 106773667
(3-aminophenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 103814619
2-(4-chlorophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone
CID 110707760
2-(3-aminophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 28689676
2-[(3-aminophenyl)methyl]-4-methylpiperazine-1-carboxylic acid
CID 154265851
2-(3-aminophenyl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 43831264
1-(2,4-dimethylpiperazin-1-yl)-2-(2-fluorophenyl)ethanone
CID 110707809
2-(3-aminophenyl)-1-(2-methylmorpholin-4-yl)ethanone
CID 62498335
2-(3-aminophenyl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 62498346
2-(3-aminophenyl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 62499161
2-(3-aminophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62498208
1-(2,4-dimethylpiperazin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 71877362

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-aminophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone (CID 114085754) is 2-(3-aminophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-aminophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-aminophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone is CC1CN(C)CCN1C(=O)Cc1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone?
The InChIKey is WHWXDNGBEHJIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11-10-16(2)6-7-17(11)14(18)9-12-4-3-5-13(15)8-12/h3-5,8,11H,6-7,9-10,15H2,1-2H3.
What are the key properties of 2-(3-aminophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone?
2-(3-aminophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone has a molecular weight of 247.34 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 114085754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).