1-(4-chloro-1,1-diphenylbutyl)piperazine;dihydrochloride

C20H27Cl3N2 — CID 175177485

IUPAC1-(4-chloro-1,1-diphenylbutyl)piperazine;dihydrochloride
SMILESCl.Cl.ClCCCC(c1ccccc1)(c1ccccc1)N1CCNCC1
InChIInChI=1S/C20H25ClN2.2ClH/c21-13-7-12-20(18-8-3-1-4-9-18,19-10-5-2-6-11-19)23-16-14-22-15-17-23;;/h1-6,8-11,22H,7,12-17H2;2*1H
InChIKeyURNHPSBWCFWEIU-UHFFFAOYSA-N
MW401.81 g/mol
LogP4.70
Rot. Bonds6

About 1-(4-chloro-1,1-diphenylbutyl)piperazine;dihydrochloride

1-(4-chloro-1,1-diphenylbutyl)piperazine;dihydrochloride (PubChem CID 175177485) has the molecular formula C20H27Cl3N2 and a molecular weight of 401.81 g/mol. Its IUPAC name is 1-(4-chloro-1,1-diphenylbutyl)piperazine;dihydrochloride.

Molecular Properties

Compound Name1-(4-chloro-1,1-diphenylbutyl)piperazine;dihydrochloride
PubChem CID175177485
Molecular FormulaC20H27Cl3N2
Molecular Weight401.81 g/mol
Exact Mass400.12
IUPAC Name1-(4-chloro-1,1-diphenylbutyl)piperazine;dihydrochloride
SMILESCl.Cl.ClCCCC(c1ccccc1)(c1ccccc1)N1CCNCC1
InChIInChI=1S/C20H25ClN2.2ClH/c21-13-7-12-20(18-8-3-1-4-9-18,19-10-5-2-6-11-19)23-16-14-22-15-17-23;;/h1-6,8-11,22H,7,12-17H2;2*1H
InChIKeyURNHPSBWCFWEIU-UHFFFAOYSA-N
XLogP4.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,1-diphenylbutyl)piperazine;dihydrochloride?
The IUPAC name of 1-(4-chloro-1,1-diphenylbutyl)piperazine;dihydrochloride (CID 175177485) is 1-(4-chloro-1,1-diphenylbutyl)piperazine;dihydrochloride.
What is the SMILES notation for 1-(4-chloro-1,1-diphenylbutyl)piperazine;dihydrochloride?
The canonical SMILES for 1-(4-chloro-1,1-diphenylbutyl)piperazine;dihydrochloride is Cl.Cl.ClCCCC(c1ccccc1)(c1ccccc1)N1CCNCC1.
What is the InChIKey of 1-(4-chloro-1,1-diphenylbutyl)piperazine;dihydrochloride?
The InChIKey is URNHPSBWCFWEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2.2ClH/c21-13-7-12-20(18-8-3-1-4-9-18,19-10-5-2-6-11-19)23-16-14-22-15-17-23;;/h1-6,8-11,22H,7,12-17H2;2*1H.
What are the key properties of 1-(4-chloro-1,1-diphenylbutyl)piperazine;dihydrochloride?
1-(4-chloro-1,1-diphenylbutyl)piperazine;dihydrochloride has a molecular weight of 401.81 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,1-diphenylbutyl)piperazine;dihydrochloride is sourced from PubChem (CID 175177485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).