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

C14H20ClN3O — CID 894959

IUPAC1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2ccc(N)cc2Cl)CC1
InChIInChI=1S/C14H20ClN3O/c1-2-3-14(19)18-8-6-17(7-9-18)13-5-4-11(16)10-12(13)15/h4-5,10H,2-3,6-9,16H2,1H3
InChIKeyLRGGDWJDMIUHTQ-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.37
Rot. Bonds3

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

1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]butan-1-one (PubChem CID 894959) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]butan-1-one
PubChem CID894959
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2ccc(N)cc2Cl)CC1
InChIInChI=1S/C14H20ClN3O/c1-2-3-14(19)18-8-6-17(7-9-18)13-5-4-11(16)10-12(13)15/h4-5,10H,2-3,6-9,16H2,1H3
InChIKeyLRGGDWJDMIUHTQ-UHFFFAOYSA-N
XLogP2.37
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid
CID 67441822
1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 3165141
2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile
CID 168542831
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]butanamide
CID 22775746
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 113078668
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-4-ethylbenzamide
CID 4569965
1-[4-(2,4-difluorophenyl)piperazin-1-yl]butan-1-one
CID 113079847
[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone
CID 805199
methyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate
CID 113078614
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]furan-2-carboxamide
CID 1092657
1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one
CID 168583526
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 2995453

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]butan-1-one (CID 894959) is 1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2ccc(N)cc2Cl)CC1.
What is the InChIKey of 1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]butan-1-one?
The InChIKey is LRGGDWJDMIUHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-2-3-14(19)18-8-6-17(7-9-18)13-5-4-11(16)10-12(13)15/h4-5,10H,2-3,6-9,16H2,1H3.
What are the key properties of 1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]butan-1-one?
1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]butan-1-one has a molecular weight of 281.79 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 894959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).