1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

C35H56N4O4 — CID 46900718

IUPAC1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCc1cc(C(C)(C)c2cc(C)c(OCC(O)CN3CCN(C)CC3)c(C)c2)cc(C)c1OCC(O)CN1CCN(C)CC1
InChIInChI=1S/C35H56N4O4/c1-25-17-29(18-26(2)33(25)42-23-31(40)21-38-13-9-36(7)10-14-38)35(5,6)30-19-27(3)34(28(4)20-30)43-24-32(41)22-39-15-11-37(8)12-16-39/h17-20,31-32,40-41H,9-16,21-24H2,1-8H3
InChIKeyHYARATZRBNBONA-UHFFFAOYSA-N
MW596.86 g/mol
LogP3.22
Rot. Bonds12

About 1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 46900718) has the molecular formula C35H56N4O4 and a molecular weight of 596.86 g/mol. Its IUPAC name is 1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID46900718
Molecular FormulaC35H56N4O4
Molecular Weight596.86 g/mol
Exact Mass596.43
IUPAC Name1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCc1cc(C(C)(C)c2cc(C)c(OCC(O)CN3CCN(C)CC3)c(C)c2)cc(C)c1OCC(O)CN1CCN(C)CC1
InChIInChI=1S/C35H56N4O4/c1-25-17-29(18-26(2)33(25)42-23-31(40)21-38-13-9-36(7)10-14-38)35(5,6)30-19-27(3)34(28(4)20-30)43-24-32(41)22-39-15-11-37(8)12-16-39/h17-20,31-32,40-41H,9-16,21-24H2,1-8H3
InChIKeyHYARATZRBNBONA-UHFFFAOYSA-N
XLogP3.22
TPSA71.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.86
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 46900718) is 1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is Cc1cc(C(C)(C)c2cc(C)c(OCC(O)CN3CCN(C)CC3)c(C)c2)cc(C)c1OCC(O)CN1CCN(C)CC1.
What is the InChIKey of 1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is HYARATZRBNBONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N4O4/c1-25-17-29(18-26(2)33(25)42-23-31(40)21-38-13-9-36(7)10-14-38)35(5,6)30-19-27(3)34(28(4)20-30)43-24-32(41)22-39-15-11-37(8)12-16-39/h17-20,31-32,40-41H,9-16,21-24H2,1-8H3.
What are the key properties of 1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 596.86 g/mol, XLogP of 3.22, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 46900718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).