1-phenyl-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine;dihydrochloride

C28H36Cl2N2O — CID 155517617

IUPAC1-phenyl-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine;dihydrochloride
SMILESCC(C)c1ccc(OCCc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1.Cl.Cl
InChIInChI=1S/C28H34N2O.2ClH/c1-23(2)26-12-14-28(15-13-26)31-21-16-24-8-10-25(11-9-24)22-29-17-19-30(20-18-29)27-6-4-3-5-7-27;;/h3-15,23H,16-22H2,1-2H3;2*1H
InChIKeyATZJTNPBYBALHX-UHFFFAOYSA-N
MW487.52 g/mol
LogP6.60
Rot. Bonds8

About 1-phenyl-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine;dihydrochloride

1-phenyl-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine;dihydrochloride (PubChem CID 155517617) has the molecular formula C28H36Cl2N2O and a molecular weight of 487.52 g/mol. Its IUPAC name is 1-phenyl-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-phenyl-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine;dihydrochloride
PubChem CID155517617
Molecular FormulaC28H36Cl2N2O
Molecular Weight487.52 g/mol
Exact Mass486.22
IUPAC Name1-phenyl-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine;dihydrochloride
SMILESCC(C)c1ccc(OCCc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1.Cl.Cl
InChIInChI=1S/C28H34N2O.2ClH/c1-23(2)26-12-14-28(15-13-26)31-21-16-24-8-10-25(11-9-24)22-29-17-19-30(20-18-29)27-6-4-3-5-7-27;;/h3-15,23H,16-22H2,1-2H3;2*1H
InChIKeyATZJTNPBYBALHX-UHFFFAOYSA-N
XLogP6.60
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl]-4-phenyl-piperazine
CID 10361439
Teroxalene Hydrochloride
CID 19704
1-[(2,4,6-Trimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine hydrochloride (4)
CID 91937906
4,4'-[(4-Methoxyphenyl)methylene]bis(N,N-dimethylaniline)
CID 348623
1-(2-Methoxyphenyl)-4-[4-(3-methoxyphenyl)cyclohexyl]piperazine
CID 10091187
1-Methyl-4-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]piperazine
CID 57672016
4-(3-(1,2-Dihydro-6-methoxynaphthalen-4-yl)-n-propyl)-1-(2-methoxyphenyl)piperazine
CID 192638
1-[3-(5-Methoxy-3,4-dihydro-naphthalen-1-yl)-propyl]-4-phenyl-piperazine
CID 10021562
1-[3-(7-Methoxy-3,4-dihydro-naphthalen-1-yl)-propyl]-4-(3-trifluoromethyl-phenyl)-piperazine
CID 10025711
1-(2-Methoxy-phenyl)-4-[4-(7-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-butyl]-piperazine
CID 10070045
1-(2-Methoxy-phenyl)-4-[3-(7-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl]-piperazine
CID 10092041
1-[4-(7-Methoxy-3,4-dihydro-naphthalen-1-yl)-butyl]-4-(2-methoxy-phenyl)-piperazine
CID 10250792

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-phenyl-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine;dihydrochloride (CID 155517617) is 1-phenyl-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-phenyl-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-phenyl-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine;dihydrochloride is CC(C)c1ccc(OCCc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1.Cl.Cl.
What is the InChIKey of 1-phenyl-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is ATZJTNPBYBALHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O.2ClH/c1-23(2)26-12-14-28(15-13-26)31-21-16-24-8-10-25(11-9-24)22-29-17-19-30(20-18-29)27-6-4-3-5-7-27;;/h3-15,23H,16-22H2,1-2H3;2*1H.
What are the key properties of 1-phenyl-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine;dihydrochloride?
1-phenyl-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 487.52 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 155517617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).