[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl] 3,4,5-trimethoxybenzoate

C24H32N2O7 — CID 110183536

IUPAC[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl] 3,4,5-trimethoxybenzoate
SMILESCOc1ccccc1N1CCN(CC(O)COC(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C24H32N2O7/c1-29-20-8-6-5-7-19(20)26-11-9-25(10-12-26)15-18(27)16-33-24(28)17-13-21(30-2)23(32-4)22(14-17)31-3/h5-8,13-14,18,27H,9-12,15-16H2,1-4H3
InChIKeyROALLWQFFIBWPJ-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.06
Rot. Bonds10

About [2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl] 3,4,5-trimethoxybenzoate

[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl] 3,4,5-trimethoxybenzoate (PubChem CID 110183536) has the molecular formula C24H32N2O7 and a molecular weight of 460.53 g/mol. Its IUPAC name is [2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl] 3,4,5-trimethoxybenzoate
PubChem CID110183536
Molecular FormulaC24H32N2O7
Molecular Weight460.53 g/mol
Exact Mass460.22
IUPAC Name[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl] 3,4,5-trimethoxybenzoate
SMILESCOc1ccccc1N1CCN(CC(O)COC(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C24H32N2O7/c1-29-20-8-6-5-7-19(20)26-11-9-25(10-12-26)15-18(27)16-33-24(28)17-13-21(30-2)23(32-4)22(14-17)31-3/h5-8,13-14,18,27H,9-12,15-16H2,1-4H3
InChIKeyROALLWQFFIBWPJ-UHFFFAOYSA-N
XLogP2.06
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-2-ol
CID 20535825
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol dichloride
CID 21237473
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride
CID 45261253
1-(3,5-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 110183755
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 829697
1-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
CID 110185865
1-(3,5-dimethylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 5182260
(2R)-1-(2-fluorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1033127
(2S)-1-(2-bromophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 34066317
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1324667
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 16813381

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl] 3,4,5-trimethoxybenzoate (CID 110183536) is [2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl] 3,4,5-trimethoxybenzoate is COc1ccccc1N1CCN(CC(O)COC(=O)c2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of [2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl] 3,4,5-trimethoxybenzoate?
The InChIKey is ROALLWQFFIBWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O7/c1-29-20-8-6-5-7-19(20)26-11-9-25(10-12-26)15-18(27)16-33-24(28)17-13-21(30-2)23(32-4)22(14-17)31-3/h5-8,13-14,18,27H,9-12,15-16H2,1-4H3.
What are the key properties of [2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl] 3,4,5-trimethoxybenzoate?
[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl] 3,4,5-trimethoxybenzoate has a molecular weight of 460.53 g/mol, XLogP of 2.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 110183536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).