1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol

C47H64N4O4 — CID 46901872

IUPAC1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
SMILESCc1cc(C(C)(C)c2cc(C)c(OCC(O)CN3CCN(Cc4ccccc4)CC3)c(C)c2)cc(C)c1OCC(O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C47H64N4O4/c1-35-25-41(26-36(2)45(35)54-33-43(52)31-50-21-17-48(18-22-50)29-39-13-9-7-10-14-39)47(5,6)42-27-37(3)46(38(4)28-42)55-34-44(53)32-51-23-19-49(20-24-51)30-40-15-11-8-12-16-40/h7-16,25-28,43-44,52-53H,17-24,29-34H2,1-6H3
InChIKeyAOEBIRDDJAFRFT-UHFFFAOYSA-N
MW749.05 g/mol
LogP6.36
Rot. Bonds16

About 1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol

1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol (PubChem CID 46901872) has the molecular formula C47H64N4O4 and a molecular weight of 749.05 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
PubChem CID46901872
Molecular FormulaC47H64N4O4
Molecular Weight749.05 g/mol
Exact Mass748.49
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
SMILESCc1cc(C(C)(C)c2cc(C)c(OCC(O)CN3CCN(Cc4ccccc4)CC3)c(C)c2)cc(C)c1OCC(O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C47H64N4O4/c1-35-25-41(26-36(2)45(35)54-33-43(52)31-50-21-17-48(18-22-50)29-39-13-9-7-10-14-39)47(5,6)42-27-37(3)46(38(4)28-42)55-34-44(53)32-51-23-19-49(20-24-51)30-40-15-11-8-12-16-40/h7-16,25-28,43-44,52-53H,17-24,29-34H2,1-6H3
InChIKeyAOEBIRDDJAFRFT-UHFFFAOYSA-N
XLogP6.36
TPSA71.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.05
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol (CID 46901872) is 1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol is Cc1cc(C(C)(C)c2cc(C)c(OCC(O)CN3CCN(Cc4ccccc4)CC3)c(C)c2)cc(C)c1OCC(O)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol?
The InChIKey is AOEBIRDDJAFRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64N4O4/c1-35-25-41(26-36(2)45(35)54-33-43(52)31-50-21-17-48(18-22-50)29-39-13-9-7-10-14-39)47(5,6)42-27-37(3)46(38(4)28-42)55-34-44(53)32-51-23-19-49(20-24-51)30-40-15-11-8-12-16-40/h7-16,25-28,43-44,52-53H,17-24,29-34H2,1-6H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol?
1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol has a molecular weight of 749.05 g/mol, XLogP of 6.36, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol is sourced from PubChem (CID 46901872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).