1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-one

C14H20ClN3O — CID 82533970

IUPAC1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2ccc(Cl)c(N)c2)CC1
InChIInChI=1S/C14H20ClN3O/c1-10(2)14(19)18-7-5-17(6-8-18)11-3-4-12(15)13(16)9-11/h3-4,9-10H,5-8,16H2,1-2H3
InChIKeyRSCBKRRCIGZZIX-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.23
Rot. Bonds2

About 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-one

1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 82533970) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-one
PubChem CID82533970
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2ccc(Cl)c(N)c2)CC1
InChIInChI=1S/C14H20ClN3O/c1-10(2)14(19)18-7-5-17(6-8-18)11-3-4-12(15)13(16)9-11/h3-4,9-10H,5-8,16H2,1-2H3
InChIKeyRSCBKRRCIGZZIX-UHFFFAOYSA-N
XLogP2.23
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.23
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

1-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 137429725
1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 936774
1-[4-(3-amino-4-ethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 82533924
1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone
CID 14911026
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]propanamide
CID 772363
4-chloro-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 1055951
2-amino-3-(2,4-dichlorophenyl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]propan-1-one
CID 69184296
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107022223
2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 15786018
N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24739182
4-(3,4-dichlorophenyl)-N-[(2R)-1-oxo-1-(4-oxopiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide
CID 96564120

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-one (CID 82533970) is 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(c2ccc(Cl)c(N)c2)CC1.
What is the InChIKey of 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is RSCBKRRCIGZZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-10(2)14(19)18-7-5-17(6-8-18)11-3-4-12(15)13(16)9-11/h3-4,9-10H,5-8,16H2,1-2H3.
What are the key properties of 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-one?
1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 281.79 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 82533970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).