1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]piperazin-1-yl]hexan-1-one

C23H27Cl3N2O — CID 44560217

IUPAC1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]piperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C23H27Cl3N2O/c1-2-3-4-5-22(29)27-12-14-28(15-13-27)23(17-6-8-18(24)9-7-17)20-11-10-19(25)16-21(20)26/h6-11,16,23H,2-5,12-15H2,1H3
InChIKeyXIVMKQZLVVLIRL-UHFFFAOYSA-N
MW453.84 g/mol
LogP6.46
Rot. Bonds7

About 1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]piperazin-1-yl]hexan-1-one

1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]piperazin-1-yl]hexan-1-one (PubChem CID 44560217) has the molecular formula C23H27Cl3N2O and a molecular weight of 453.84 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]piperazin-1-yl]hexan-1-one
PubChem CID44560217
Molecular FormulaC23H27Cl3N2O
Molecular Weight453.84 g/mol
Exact Mass452.12
IUPAC Name1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]piperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C23H27Cl3N2O/c1-2-3-4-5-22(29)27-12-14-28(15-13-27)23(17-6-8-18(24)9-7-17)20-11-10-19(25)16-21(20)26/h6-11,16,23H,2-5,12-15H2,1H3
InChIKeyXIVMKQZLVVLIRL-UHFFFAOYSA-N
XLogP6.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.84
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]piperazin-1-yl]hexan-1-one?
The IUPAC name of 1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]piperazin-1-yl]hexan-1-one (CID 44560217) is 1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]piperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]piperazin-1-yl]hexan-1-one is CCCCCC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]piperazin-1-yl]hexan-1-one?
The InChIKey is XIVMKQZLVVLIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl3N2O/c1-2-3-4-5-22(29)27-12-14-28(15-13-27)23(17-6-8-18(24)9-7-17)20-11-10-19(25)16-21(20)26/h6-11,16,23H,2-5,12-15H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]piperazin-1-yl]hexan-1-one?
1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]piperazin-1-yl]hexan-1-one has a molecular weight of 453.84 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 44560217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).