2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone

C13H19N3O — CID 122080587

IUPAC2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone
SMILESCC1CN(C(=O)Cc2ccc(N)cc2)CCN1
InChIInChI=1S/C13H19N3O/c1-10-9-16(7-6-15-10)13(17)8-11-2-4-12(14)5-3-11/h2-5,10,15H,6-9,14H2,1H3
InChIKeyRLGNRDGAVNHIMY-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.63
Rot. Bonds2

About 2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone

2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone (PubChem CID 122080587) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone
PubChem CID122080587
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone
SMILESCC1CN(C(=O)Cc2ccc(N)cc2)CCN1
InChIInChI=1S/C13H19N3O/c1-10-9-16(7-6-15-10)13(17)8-11-2-4-12(14)5-3-11/h2-5,10,15H,6-9,14H2,1H3
InChIKeyRLGNRDGAVNHIMY-UHFFFAOYSA-N
XLogP0.63
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 81428539
2-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577033
1-[(3R)-3-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 81426431
1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 125134639
1-[(3R)-3-methylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 81427853
2-(2-hydroxyphenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427817
2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride
CID 176516377
2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 84607778
2-(2-chlorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 65449559
(4-aminophenyl) 3-methylpiperazine-1-carboxylate
CID 142786142
3-(4-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 81426214
2-(4-aminophenyl)-1-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102954923

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone (CID 122080587) is 2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone is CC1CN(C(=O)Cc2ccc(N)cc2)CCN1.
What is the InChIKey of 2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone?
The InChIKey is RLGNRDGAVNHIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10-9-16(7-6-15-10)13(17)8-11-2-4-12(14)5-3-11/h2-5,10,15H,6-9,14H2,1H3.
What are the key properties of 2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone?
2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone has a molecular weight of 233.31 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 122080587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).