1-[2-[(3-phenoxyphenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride

C28H36Cl2N2O2 — CID 67898556

IUPAC1-[2-[(3-phenoxyphenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
SMILESCl.Cl.c1ccc(CCCN2CCN(CCOCc3cccc(Oc4ccccc4)c3)CC2)cc1
InChIInChI=1S/C28H34N2O2.2ClH/c1-3-9-25(10-4-1)12-8-16-29-17-19-30(20-18-29)21-22-31-24-26-11-7-15-28(23-26)32-27-13-5-2-6-14-27;;/h1-7,9-11,13-15,23H,8,12,16-22,24H2;2*1H
InChIKeyMKXDTOGLIVCJKP-UHFFFAOYSA-N
MW503.51 g/mol
LogP6.09
Rot. Bonds11

About 1-[2-[(3-phenoxyphenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride

1-[2-[(3-phenoxyphenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride (PubChem CID 67898556) has the molecular formula C28H36Cl2N2O2 and a molecular weight of 503.51 g/mol. Its IUPAC name is 1-[2-[(3-phenoxyphenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[2-[(3-phenoxyphenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
PubChem CID67898556
Molecular FormulaC28H36Cl2N2O2
Molecular Weight503.51 g/mol
Exact Mass502.22
IUPAC Name1-[2-[(3-phenoxyphenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
SMILESCl.Cl.c1ccc(CCCN2CCN(CCOCc3cccc(Oc4ccccc4)c3)CC2)cc1
InChIInChI=1S/C28H34N2O2.2ClH/c1-3-9-25(10-4-1)12-8-16-29-17-19-30(20-18-29)21-22-31-24-26-11-7-15-28(23-26)32-27-13-5-2-6-14-27;;/h1-7,9-11,13-15,23H,8,12,16-22,24H2;2*1H
InChIKeyMKXDTOGLIVCJKP-UHFFFAOYSA-N
XLogP6.09
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-chlorophenyl)propyl]-4-[2-[(4-phenoxyphenyl)methoxy]ethyl]piperazine
CID 10096015
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
1-[2-[(4-chlorophenyl)methoxy]ethyl]-4-[3-(3-methoxyphenyl)propyl]piperazine;dihydrochloride
CID 19102671
1-[3-(2-methoxyphenyl)propyl]-4-[2-[(4-phenoxyphenyl)methoxy]ethyl]piperazine;dihydrochloride
CID 67898890
1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
1-methyl-4-(2-phenylmethoxyethyl)piperazine
CID 13309119
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
1-[2-(4-fluorophenoxy)ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 67298873
1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene
CID 70229700
1-[2-[[3-[1-[3-[2-(aziridin-1-yl)ethoxymethyl]phenyl]ethyl]phenyl]methoxy]ethyl]aziridine
CID 101370811
1-(2-phenylmethoxyethyl)piperazine;dihydrochloride
CID 154704526
1-[3-(3-methoxyphenyl)propyl]-4-methylpiperazine
CID 170862318

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-phenoxyphenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride?
The IUPAC name of 1-[2-[(3-phenoxyphenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride (CID 67898556) is 1-[2-[(3-phenoxyphenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride.
What is the SMILES notation for 1-[2-[(3-phenoxyphenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride?
The canonical SMILES for 1-[2-[(3-phenoxyphenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride is Cl.Cl.c1ccc(CCCN2CCN(CCOCc3cccc(Oc4ccccc4)c3)CC2)cc1.
What is the InChIKey of 1-[2-[(3-phenoxyphenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride?
The InChIKey is MKXDTOGLIVCJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2.2ClH/c1-3-9-25(10-4-1)12-8-16-29-17-19-30(20-18-29)21-22-31-24-26-11-7-15-28(23-26)32-27-13-5-2-6-14-27;;/h1-7,9-11,13-15,23H,8,12,16-22,24H2;2*1H.
What are the key properties of 1-[2-[(3-phenoxyphenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride?
1-[2-[(3-phenoxyphenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride has a molecular weight of 503.51 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-phenoxyphenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride is sourced from PubChem (CID 67898556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).