tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate

C20H34N2O5+2 — CID 9127700

IUPACtert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)OC(C)(C)C)CC2)c(OC)c1OC
InChIInChI=1S/C20H32N2O5/c1-20(2,3)27-17(23)14-22-11-9-21(10-12-22)13-15-7-8-16(24-4)19(26-6)18(15)25-5/h7-8H,9-14H2,1-6H3/p+2
InChIKeyMMLJFASBXMJQMS-UHFFFAOYSA-P
MW382.50 g/mol
LogP-0.66
Rot. Bonds7

About tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate

tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate (PubChem CID 9127700) has the molecular formula C20H34N2O5+2 and a molecular weight of 382.50 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate
PubChem CID9127700
Molecular FormulaC20H34N2O5+2
Molecular Weight382.50 g/mol
Exact Mass382.25
IUPAC Nametert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)OC(C)(C)C)CC2)c(OC)c1OC
InChIInChI=1S/C20H32N2O5/c1-20(2,3)27-17(23)14-22-11-9-21(10-12-22)13-15-7-8-16(24-4)19(26-6)18(15)25-5/h7-8H,9-14H2,1-6H3/p+2
InChIKeyMMLJFASBXMJQMS-UHFFFAOYSA-P
XLogP-0.66
TPSA62.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate with MolForge

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Related Compounds

N-[(2S)-butan-2-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9127637
N-(2-methoxyphenyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9127591
1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568
4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium
CID 6939451
tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetate
CID 9127701
1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755120
2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9127902
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127720
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6943687
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127804
1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334360
1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate (CID 9127700) is tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate is COc1ccc(C[NH+]2CC[NH+](CC(=O)OC(C)(C)C)CC2)c(OC)c1OC.
What is the InChIKey of tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate?
The InChIKey is MMLJFASBXMJQMS-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H32N2O5/c1-20(2,3)27-17(23)14-22-11-9-21(10-12-22)13-15-7-8-16(24-4)19(26-6)18(15)25-5/h7-8H,9-14H2,1-6H3/p+2.
What are the key properties of tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate?
tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate has a molecular weight of 382.50 g/mol, XLogP of -0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate is sourced from PubChem (CID 9127700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).