[1,4-bis[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]methyl 2-ethylbutanoate

C31H46N2O8 — CID 10370881

IUPAC[1,4-bis[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]methyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCC1CN(Cc2cc(OC)c(OC)c(OC)c2)CCN1Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C31H46N2O8/c1-9-23(10-2)31(34)41-20-24-19-32(17-21-13-25(35-3)29(39-7)26(14-21)36-4)11-12-33(24)18-22-15-27(37-5)30(40-8)28(16-22)38-6/h13-16,23-24H,9-12,17-20H2,1-8H3
InChIKeyYBFGTQXXZOBAGN-UHFFFAOYSA-N
MW574.72 g/mol
LogP4.40
Rot. Bonds15

About [1,4-bis[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]methyl 2-ethylbutanoate

[1,4-bis[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]methyl 2-ethylbutanoate (PubChem CID 10370881) has the molecular formula C31H46N2O8 and a molecular weight of 574.72 g/mol. Its IUPAC name is [1,4-bis[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]methyl 2-ethylbutanoate.

Molecular Properties

Compound Name[1,4-bis[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]methyl 2-ethylbutanoate
PubChem CID10370881
Molecular FormulaC31H46N2O8
Molecular Weight574.72 g/mol
Exact Mass574.33
IUPAC Name[1,4-bis[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]methyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCC1CN(Cc2cc(OC)c(OC)c(OC)c2)CCN1Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C31H46N2O8/c1-9-23(10-2)31(34)41-20-24-19-32(17-21-13-25(35-3)29(39-7)26(14-21)36-4)11-12-33(24)18-22-15-27(37-5)30(40-8)28(16-22)38-6/h13-16,23-24H,9-12,17-20H2,1-8H3
InChIKeyYBFGTQXXZOBAGN-UHFFFAOYSA-N
XLogP4.40
TPSA88.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [1,4-bis[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]methyl 2-ethylbutanoate?
The IUPAC name of [1,4-bis[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]methyl 2-ethylbutanoate (CID 10370881) is [1,4-bis[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]methyl 2-ethylbutanoate.
What is the SMILES notation for [1,4-bis[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]methyl 2-ethylbutanoate?
The canonical SMILES for [1,4-bis[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]methyl 2-ethylbutanoate is CCC(CC)C(=O)OCC1CN(Cc2cc(OC)c(OC)c(OC)c2)CCN1Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [1,4-bis[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]methyl 2-ethylbutanoate?
The InChIKey is YBFGTQXXZOBAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O8/c1-9-23(10-2)31(34)41-20-24-19-32(17-21-13-25(35-3)29(39-7)26(14-21)36-4)11-12-33(24)18-22-15-27(37-5)30(40-8)28(16-22)38-6/h13-16,23-24H,9-12,17-20H2,1-8H3.
What are the key properties of [1,4-bis[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]methyl 2-ethylbutanoate?
[1,4-bis[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]methyl 2-ethylbutanoate has a molecular weight of 574.72 g/mol, XLogP of 4.40, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-bis[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]methyl 2-ethylbutanoate is sourced from PubChem (CID 10370881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).