4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride

C24H34Cl2N2O5 — CID 28745

IUPAC4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCCC(=O)c2cc(OC)c(OC)c(OC)c2)CC1.Cl.Cl
InChIInChI=1S/C24H32N2O5.2ClH/c1-28-21-10-6-5-8-19(21)26-14-12-25(13-15-26)11-7-9-20(27)18-16-22(29-2)24(31-4)23(17-18)30-3;;/h5-6,8,10,16-17H,7,9,11-15H2,1-4H3;2*1H
InChIKeyNTMKOTTUDFUYRA-UHFFFAOYSA-N
MW501.45 g/mol
LogP4.35
Rot. Bonds10

About 4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride

4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride (PubChem CID 28745) has the molecular formula C24H34Cl2N2O5 and a molecular weight of 501.45 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride
PubChem CID28745
Molecular FormulaC24H34Cl2N2O5
Molecular Weight501.45 g/mol
Exact Mass500.18
IUPAC Name4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCCC(=O)c2cc(OC)c(OC)c(OC)c2)CC1.Cl.Cl
InChIInChI=1S/C24H32N2O5.2ClH/c1-28-21-10-6-5-8-19(21)26-14-12-25(13-15-26)11-7-9-20(27)18-16-22(29-2)24(31-4)23(17-18)30-3;;/h5-6,8,10,16-17H,7,9,11-15H2,1-4H3;2*1H
InChIKeyNTMKOTTUDFUYRA-UHFFFAOYSA-N
XLogP4.35
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride?
The IUPAC name of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride (CID 28745) is 4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride.
What is the SMILES notation for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride?
The canonical SMILES for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride is COc1ccccc1N1CCN(CCCC(=O)c2cc(OC)c(OC)c(OC)c2)CC1.Cl.Cl.
What is the InChIKey of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride?
The InChIKey is NTMKOTTUDFUYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5.2ClH/c1-28-21-10-6-5-8-19(21)26-14-12-25(13-15-26)11-7-9-20(27)18-16-22(29-2)24(31-4)23(17-18)30-3;;/h5-6,8,10,16-17H,7,9,11-15H2,1-4H3;2*1H.
What are the key properties of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride?
4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride has a molecular weight of 501.45 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride is sourced from PubChem (CID 28745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).