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

C43H52Br4N4O4 — CID 4187801

IUPAC1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol
SMILESCC(C)(c1cc(Br)c(OCC(O)CN2CCN(Cc3ccccc3)CC2)c(Br)c1)c1cc(Br)c(OCC(O)CN2CCN(Cc3ccccc3)CC2)c(Br)c1
InChIInChI=1S/C43H52Br4N4O4/c1-43(2,33-21-37(44)41(38(45)22-33)54-29-35(52)27-50-17-13-48(14-18-50)25-31-9-5-3-6-10-31)34-23-39(46)42(40(47)24-34)55-30-36(53)28-51-19-15-49(16-20-51)26-32-11-7-4-8-12-32/h3-12,21-24,35-36,52-53H,13-20,25-30H2,1-2H3
InChIKeyDQENFALFKJTMIQ-UHFFFAOYSA-N
MW1008.53 g/mol
LogP8.18
Rot. Bonds16

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

1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol (PubChem CID 4187801) has the molecular formula C43H52Br4N4O4 and a molecular weight of 1008.53 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol
PubChem CID4187801
Molecular FormulaC43H52Br4N4O4
Molecular Weight1008.53 g/mol
Exact Mass1004.07
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol
SMILESCC(C)(c1cc(Br)c(OCC(O)CN2CCN(Cc3ccccc3)CC2)c(Br)c1)c1cc(Br)c(OCC(O)CN2CCN(Cc3ccccc3)CC2)c(Br)c1
InChIInChI=1S/C43H52Br4N4O4/c1-43(2,33-21-37(44)41(38(45)22-33)54-29-35(52)27-50-17-13-48(14-18-50)25-31-9-5-3-6-10-31)34-23-39(46)42(40(47)24-34)55-30-36(53)28-51-19-15-49(16-20-51)26-32-11-7-4-8-12-32/h3-12,21-24,35-36,52-53H,13-20,25-30H2,1-2H3
InChIKeyDQENFALFKJTMIQ-UHFFFAOYSA-N
XLogP8.18
TPSA71.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.53
LogP ≤ 58.18
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-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(azepan-1-yl)-3-[4-[2-[4-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol
CID 99652347
1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride
CID 21237751
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039
1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 19132771
1-(4-benzylpiperazin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 171484955
1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride
CID 21237844
(2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
CID 34065349
(2R)-1-(4-benzylpiperazin-1-yl)-3-propan-2-yloxypropan-2-ol
CID 889732
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 18593233
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 991009
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 1109343

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-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]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-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol (CID 4187801) is 1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]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-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]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-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol is CC(C)(c1cc(Br)c(OCC(O)CN2CCN(Cc3ccccc3)CC2)c(Br)c1)c1cc(Br)c(OCC(O)CN2CCN(Cc3ccccc3)CC2)c(Br)c1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol?
The InChIKey is DQENFALFKJTMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52Br4N4O4/c1-43(2,33-21-37(44)41(38(45)22-33)54-29-35(52)27-50-17-13-48(14-18-50)25-31-9-5-3-6-10-31)34-23-39(46)42(40(47)24-34)55-30-36(53)28-51-19-15-49(16-20-51)26-32-11-7-4-8-12-32/h3-12,21-24,35-36,52-53H,13-20,25-30H2,1-2H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol?
1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol has a molecular weight of 1008.53 g/mol, XLogP of 8.18, 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-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol is sourced from PubChem (CID 4187801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).