2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone

C17H27N3O — CID 60964119

IUPAC2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
SMILESCC(C)CCN1CCN(C(=O)Cc2ccc(N)cc2)CC1
InChIInChI=1S/C17H27N3O/c1-14(2)7-8-19-9-11-20(12-10-19)17(21)13-15-3-5-16(18)6-4-15/h3-6,14H,7-13,18H2,1-2H3
InChIKeyYNBOXHPBXLWYRK-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.00
Rot. Bonds5

About 2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone

2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone (PubChem CID 60964119) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
PubChem CID60964119
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
SMILESCC(C)CCN1CCN(C(=O)Cc2ccc(N)cc2)CC1
InChIInChI=1S/C17H27N3O/c1-14(2)7-8-19-9-11-20(12-10-19)17(21)13-15-3-5-16(18)6-4-15/h3-6,14H,7-13,18H2,1-2H3
InChIKeyYNBOXHPBXLWYRK-UHFFFAOYSA-N
XLogP2.00
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
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-methoxyphenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 113075008
2-(4-aminophenyl)-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119891661
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 55746191
2-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119843176
2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119789456
2-(4-aminophenyl)-1-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]ethanone
CID 119878570
2-(4-aminophenyl)-N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]acetamide
CID 119898863
2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 119836881
2-(2-bromophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 113075030
2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837247
4-[2-(4-aminophenyl)acetyl]-N,N-diethylpiperazine-1-carboxamide;hydrochloride
CID 119718562

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone (CID 60964119) is 2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone is CC(C)CCN1CCN(C(=O)Cc2ccc(N)cc2)CC1.
What is the InChIKey of 2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone?
The InChIKey is YNBOXHPBXLWYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-14(2)7-8-19-9-11-20(12-10-19)17(21)13-15-3-5-16(18)6-4-15/h3-6,14H,7-13,18H2,1-2H3.
What are the key properties of 2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone?
2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone has a molecular weight of 289.42 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 60964119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).