[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl butanoate

C29H38N2O10 — CID 3075911

IUPAC[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl butanoate
SMILESCCCC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C29H38N2O10/c1-8-9-25(32)41-17-20-16-30(28(33)18-12-21(35-2)26(39-6)22(13-18)36-3)10-11-31(20)29(34)19-14-23(37-4)27(40-7)24(15-19)38-5/h12-15,20H,8-11,16-17H2,1-7H3
InChIKeyIWRWPHXCANDKPP-UHFFFAOYSA-N
MW574.63 g/mol
LogP3.05
Rot. Bonds12

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

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl butanoate (PubChem CID 3075911) has the molecular formula C29H38N2O10 and a molecular weight of 574.63 g/mol. Its IUPAC name is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl butanoate.

Molecular Properties

Compound Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl butanoate
PubChem CID3075911
Molecular FormulaC29H38N2O10
Molecular Weight574.63 g/mol
Exact Mass574.25
IUPAC Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl butanoate
SMILESCCCC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C29H38N2O10/c1-8-9-25(32)41-17-20-16-30(28(33)18-12-21(35-2)26(39-6)22(13-18)36-3)10-11-31(20)29(34)19-14-23(37-4)27(40-7)24(15-19)38-5/h12-15,20H,8-11,16-17H2,1-7H3
InChIKeyIWRWPHXCANDKPP-UHFFFAOYSA-N
XLogP3.05
TPSA122.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 53.05
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-trimethoxybenzoyl)piperazin-2-yl]methyl butanoate?
The IUPAC name of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl butanoate (CID 3075911) is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl butanoate.
What is the SMILES notation for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl butanoate?
The canonical SMILES for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl butanoate is CCCC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl butanoate?
The InChIKey is IWRWPHXCANDKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O10/c1-8-9-25(32)41-17-20-16-30(28(33)18-12-21(35-2)26(39-6)22(13-18)36-3)10-11-31(20)29(34)19-14-23(37-4)27(40-7)24(15-19)38-5/h12-15,20H,8-11,16-17H2,1-7H3.
What are the key properties of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl butanoate?
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl butanoate has a molecular weight of 574.63 g/mol, XLogP of 3.05, 12 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-trimethoxybenzoyl)piperazin-2-yl]methyl butanoate is sourced from PubChem (CID 3075911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).