1-(4-benzylpiperazin-1-yl)-2-(3,4-dichlorophenoxy)hexan-1-one

C23H28Cl2N2O2 — CID 21472246

IUPAC1-(4-benzylpiperazin-1-yl)-2-(3,4-dichlorophenoxy)hexan-1-one
SMILESCCCCC(Oc1ccc(Cl)c(Cl)c1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H28Cl2N2O2/c1-2-3-9-22(29-19-10-11-20(24)21(25)16-19)23(28)27-14-12-26(13-15-27)17-18-7-5-4-6-8-18/h4-8,10-11,16,22H,2-3,9,12-15,17H2,1H3
InChIKeyFCAIMUBFRBQPAB-UHFFFAOYSA-N
MW435.40 g/mol
LogP5.28
Rot. Bonds8

About 1-(4-benzylpiperazin-1-yl)-2-(3,4-dichlorophenoxy)hexan-1-one

1-(4-benzylpiperazin-1-yl)-2-(3,4-dichlorophenoxy)hexan-1-one (PubChem CID 21472246) has the molecular formula C23H28Cl2N2O2 and a molecular weight of 435.40 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(3,4-dichlorophenoxy)hexan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(3,4-dichlorophenoxy)hexan-1-one
PubChem CID21472246
Molecular FormulaC23H28Cl2N2O2
Molecular Weight435.40 g/mol
Exact Mass434.15
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(3,4-dichlorophenoxy)hexan-1-one
SMILESCCCCC(Oc1ccc(Cl)c(Cl)c1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H28Cl2N2O2/c1-2-3-9-22(29-19-10-11-20(24)21(25)16-19)23(28)27-14-12-26(13-15-27)17-18-7-5-4-6-8-18/h4-8,10-11,16,22H,2-3,9,12-15,17H2,1H3
InChIKeyFCAIMUBFRBQPAB-UHFFFAOYSA-N
XLogP5.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[3-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one
CID 142760328

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(3,4-dichlorophenoxy)hexan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(3,4-dichlorophenoxy)hexan-1-one (CID 21472246) is 1-(4-benzylpiperazin-1-yl)-2-(3,4-dichlorophenoxy)hexan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(3,4-dichlorophenoxy)hexan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(3,4-dichlorophenoxy)hexan-1-one is CCCCC(Oc1ccc(Cl)c(Cl)c1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(3,4-dichlorophenoxy)hexan-1-one?
The InChIKey is FCAIMUBFRBQPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O2/c1-2-3-9-22(29-19-10-11-20(24)21(25)16-19)23(28)27-14-12-26(13-15-27)17-18-7-5-4-6-8-18/h4-8,10-11,16,22H,2-3,9,12-15,17H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(3,4-dichlorophenoxy)hexan-1-one?
1-(4-benzylpiperazin-1-yl)-2-(3,4-dichlorophenoxy)hexan-1-one has a molecular weight of 435.40 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-(3,4-dichlorophenoxy)hexan-1-one is sourced from PubChem (CID 21472246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).