2,2,3,3,5,5,6,6-octadeuterio-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine

C14H22N2O3 — CID 45040630

IUPAC2,2,3,3,5,5,6,6-octadeuterio-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILES[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(Cc2ccc(OC)c(OC)c2OC)C1([2H])[2H]
InChIInChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3/i6D2,7D2,8D2,9D2
InChIKeyUHWVSEOVJBQKBE-COMRDEPKSA-N
MW274.39 g/mol
LogP1.12
Rot. Bonds5

About 2,2,3,3,5,5,6,6-octadeuterio-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine

2,2,3,3,5,5,6,6-octadeuterio-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine (PubChem CID 45040630) has the molecular formula C14H22N2O3 and a molecular weight of 274.39 g/mol. Its IUPAC name is 2,2,3,3,5,5,6,6-octadeuterio-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name2,2,3,3,5,5,6,6-octadeuterio-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine
PubChem CID45040630
Molecular FormulaC14H22N2O3
Molecular Weight274.39 g/mol
Exact Mass274.21
IUPAC Name2,2,3,3,5,5,6,6-octadeuterio-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILES[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(Cc2ccc(OC)c(OC)c2OC)C1([2H])[2H]
InChIInChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3/i6D2,7D2,8D2,9D2
InChIKeyUHWVSEOVJBQKBE-COMRDEPKSA-N
XLogP1.12
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,3,4-trimethoxyphenyl)methyl]azepane
CID 23736534
4-[(2,3,4-trimethoxyphenyl)methyl]morpholine
CID 782614
1-[(2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126216
1-propyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 51073742
(E)-but-2-enedioic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 25153728
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 9127833
1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3049530
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 787037
[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate
CID 88521116
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 9127805
1-(furan-2-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 771936
1-(cycloheptylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 162432629

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,5,5,6,6-octadeuterio-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The IUPAC name of 2,2,3,3,5,5,6,6-octadeuterio-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine (CID 45040630) is 2,2,3,3,5,5,6,6-octadeuterio-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 2,2,3,3,5,5,6,6-octadeuterio-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The canonical SMILES for 2,2,3,3,5,5,6,6-octadeuterio-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine is [2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(Cc2ccc(OC)c(OC)c2OC)C1([2H])[2H].
What is the InChIKey of 2,2,3,3,5,5,6,6-octadeuterio-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The InChIKey is UHWVSEOVJBQKBE-COMRDEPKSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3/i6D2,7D2,8D2,9D2.
What are the key properties of 2,2,3,3,5,5,6,6-octadeuterio-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
2,2,3,3,5,5,6,6-octadeuterio-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine has a molecular weight of 274.39 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,5,5,6,6-octadeuterio-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 45040630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).