1-[3-[2-[4-[[2-[2-(3-methoxypropoxy)ethoxy]phenyl]methoxy]phenyl]ethoxy]propyl]-4-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenyl]piperazine

C52H73N3O7 — CID 135179422

IUPAC1-[3-[2-[4-[[2-[2-(3-methoxypropoxy)ethoxy]phenyl]methoxy]phenyl]ethoxy]propyl]-4-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenyl]piperazine
SMILESCOCCCOCCOc1ccccc1COc1ccc(CCOCCCN2CCN(c3ccc(C)c(-c4cc(OCCOCCN5CCC(C)CC5)ccc4C)c3)CC2)cc1
InChIInChI=1S/C52H73N3O7/c1-42-19-23-54(24-20-42)29-34-59-35-37-60-49-16-12-44(3)51(40-49)50-39-47(15-11-43(50)2)55-27-25-53(26-28-55)22-7-31-57-33-21-45-13-17-48(18-14-45)62-41-46-9-5-6-10-52(46)61-38-36-58-32-8-30-56-4/h5-6,9-18,39-40,42H,7-8,19-38,41H2,1-4H3
InChIKeyPVGPAUJJCYJWDW-UHFFFAOYSA-N
MW852.17 g/mol
LogP8.88
Rot. Bonds27

About 1-[3-[2-[4-[[2-[2-(3-methoxypropoxy)ethoxy]phenyl]methoxy]phenyl]ethoxy]propyl]-4-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenyl]piperazine

1-[3-[2-[4-[[2-[2-(3-methoxypropoxy)ethoxy]phenyl]methoxy]phenyl]ethoxy]propyl]-4-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenyl]piperazine (PubChem CID 135179422) has the molecular formula C52H73N3O7 and a molecular weight of 852.17 g/mol. Its IUPAC name is 1-[3-[2-[4-[[2-[2-(3-methoxypropoxy)ethoxy]phenyl]methoxy]phenyl]ethoxy]propyl]-4-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenyl]piperazine.

Molecular Properties

Compound Name1-[3-[2-[4-[[2-[2-(3-methoxypropoxy)ethoxy]phenyl]methoxy]phenyl]ethoxy]propyl]-4-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenyl]piperazine
PubChem CID135179422
Molecular FormulaC52H73N3O7
Molecular Weight852.17 g/mol
Exact Mass851.54
IUPAC Name1-[3-[2-[4-[[2-[2-(3-methoxypropoxy)ethoxy]phenyl]methoxy]phenyl]ethoxy]propyl]-4-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenyl]piperazine
SMILESCOCCCOCCOc1ccccc1COc1ccc(CCOCCCN2CCN(c3ccc(C)c(-c4cc(OCCOCCN5CCC(C)CC5)ccc4C)c3)CC2)cc1
InChIInChI=1S/C52H73N3O7/c1-42-19-23-54(24-20-42)29-34-59-35-37-60-49-16-12-44(3)51(40-49)50-39-47(15-11-43(50)2)55-27-25-53(26-28-55)22-7-31-57-33-21-45-13-17-48(18-14-45)62-41-46-9-5-6-10-52(46)61-38-36-58-32-8-30-56-4/h5-6,9-18,39-40,42H,7-8,19-38,41H2,1-4H3
InChIKeyPVGPAUJJCYJWDW-UHFFFAOYSA-N
XLogP8.88
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.17
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[3-[2-[4-[[2-[2-(3-methoxypropoxy)ethoxy]phenyl]methoxy]phenyl]ethoxy]propyl]-4-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenyl]piperazine?
The IUPAC name of 1-[3-[2-[4-[[2-[2-(3-methoxypropoxy)ethoxy]phenyl]methoxy]phenyl]ethoxy]propyl]-4-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenyl]piperazine (CID 135179422) is 1-[3-[2-[4-[[2-[2-(3-methoxypropoxy)ethoxy]phenyl]methoxy]phenyl]ethoxy]propyl]-4-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenyl]piperazine.
What is the SMILES notation for 1-[3-[2-[4-[[2-[2-(3-methoxypropoxy)ethoxy]phenyl]methoxy]phenyl]ethoxy]propyl]-4-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenyl]piperazine?
The canonical SMILES for 1-[3-[2-[4-[[2-[2-(3-methoxypropoxy)ethoxy]phenyl]methoxy]phenyl]ethoxy]propyl]-4-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenyl]piperazine is COCCCOCCOc1ccccc1COc1ccc(CCOCCCN2CCN(c3ccc(C)c(-c4cc(OCCOCCN5CCC(C)CC5)ccc4C)c3)CC2)cc1.
What is the InChIKey of 1-[3-[2-[4-[[2-[2-(3-methoxypropoxy)ethoxy]phenyl]methoxy]phenyl]ethoxy]propyl]-4-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenyl]piperazine?
The InChIKey is PVGPAUJJCYJWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H73N3O7/c1-42-19-23-54(24-20-42)29-34-59-35-37-60-49-16-12-44(3)51(40-49)50-39-47(15-11-43(50)2)55-27-25-53(26-28-55)22-7-31-57-33-21-45-13-17-48(18-14-45)62-41-46-9-5-6-10-52(46)61-38-36-58-32-8-30-56-4/h5-6,9-18,39-40,42H,7-8,19-38,41H2,1-4H3.
What are the key properties of 1-[3-[2-[4-[[2-[2-(3-methoxypropoxy)ethoxy]phenyl]methoxy]phenyl]ethoxy]propyl]-4-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenyl]piperazine?
1-[3-[2-[4-[[2-[2-(3-methoxypropoxy)ethoxy]phenyl]methoxy]phenyl]ethoxy]propyl]-4-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenyl]piperazine has a molecular weight of 852.17 g/mol, XLogP of 8.88, 27 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-[[2-[2-(3-methoxypropoxy)ethoxy]phenyl]methoxy]phenyl]ethoxy]propyl]-4-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenyl]piperazine is sourced from PubChem (CID 135179422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).