1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol

C34H46N2O7 — CID 19005869

IUPAC1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
SMILESCOc1ccc(C(CCCN2CCN(CC(O)COc3cc(OC)c(OC)c(OC)c3)CC2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H46N2O7/c1-38-28-12-8-25(9-13-28)31(26-10-14-29(39-2)15-11-26)7-6-16-35-17-19-36(20-18-35)23-27(37)24-43-30-21-32(40-3)34(42-5)33(22-30)41-4/h8-15,21-22,27,31,37H,6-7,16-20,23-24H2,1-5H3
InChIKeyKXOLTABHKKXOIF-UHFFFAOYSA-N
MW594.75 g/mol
LogP4.70
Rot. Bonds16

About 1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol

1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol (PubChem CID 19005869) has the molecular formula C34H46N2O7 and a molecular weight of 594.75 g/mol. Its IUPAC name is 1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
PubChem CID19005869
Molecular FormulaC34H46N2O7
Molecular Weight594.75 g/mol
Exact Mass594.33
IUPAC Name1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
SMILESCOc1ccc(C(CCCN2CCN(CC(O)COc3cc(OC)c(OC)c(OC)c3)CC2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H46N2O7/c1-38-28-12-8-25(9-13-28)31(26-10-14-29(39-2)15-11-26)7-6-16-35-17-19-36(20-18-35)23-27(37)24-43-30-21-32(40-3)34(42-5)33(22-30)41-4/h8-15,21-22,27,31,37H,6-7,16-20,23-24H2,1-5H3
InChIKeyKXOLTABHKKXOIF-UHFFFAOYSA-N
XLogP4.70
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.75
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(4-methoxyphenoxy)-3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 12902639
[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3671492
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride
CID 45261253
1-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
CID 110185865
1-phenoxy-4-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]butan-2-ol
CID 15631758
1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol
CID 11398927
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
CID 15634210
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride
CID 3072729
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-methoxyphenyl)sulfanylpropan-2-ol
CID 3072736
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 51623853
2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 14574910
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol?
The IUPAC name of 1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol (CID 19005869) is 1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol is COc1ccc(C(CCCN2CCN(CC(O)COc3cc(OC)c(OC)c(OC)c3)CC2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol?
The InChIKey is KXOLTABHKKXOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O7/c1-38-28-12-8-25(9-13-28)31(26-10-14-29(39-2)15-11-26)7-6-16-35-17-19-36(20-18-35)23-27(37)24-43-30-21-32(40-3)34(42-5)33(22-30)41-4/h8-15,21-22,27,31,37H,6-7,16-20,23-24H2,1-5H3.
What are the key properties of 1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol?
1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol has a molecular weight of 594.75 g/mol, XLogP of 4.70, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol is sourced from PubChem (CID 19005869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).