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

C31H42N2O10 — CID 3075902

IUPAC[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C31H42N2O10/c1-8-9-10-11-27(34)43-19-22-18-32(30(35)20-14-23(37-2)28(41-6)24(15-20)38-3)12-13-33(22)31(36)21-16-25(39-4)29(42-7)26(17-21)40-5/h14-17,22H,8-13,18-19H2,1-7H3
InChIKeyURTKPOVVQZNBPW-UHFFFAOYSA-N
MW602.68 g/mol
LogP3.83
Rot. Bonds14

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

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl hexanoate (PubChem CID 3075902) has the molecular formula C31H42N2O10 and a molecular weight of 602.68 g/mol. Its IUPAC name is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl hexanoate
PubChem CID3075902
Molecular FormulaC31H42N2O10
Molecular Weight602.68 g/mol
Exact Mass602.28
IUPAC Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C31H42N2O10/c1-8-9-10-11-27(34)43-19-22-18-32(30(35)20-14-23(37-2)28(41-6)24(15-20)38-3)12-13-33(22)31(36)21-16-25(39-4)29(42-7)26(17-21)40-5/h14-17,22H,8-13,18-19H2,1-7H3
InChIKeyURTKPOVVQZNBPW-UHFFFAOYSA-N
XLogP3.83
TPSA122.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl hexanoate?
The IUPAC name of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl hexanoate (CID 3075902) is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl hexanoate.
What is the SMILES notation for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl hexanoate?
The canonical SMILES for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl hexanoate is CCCCCC(=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 hexanoate?
The InChIKey is URTKPOVVQZNBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O10/c1-8-9-10-11-27(34)43-19-22-18-32(30(35)20-14-23(37-2)28(41-6)24(15-20)38-3)12-13-33(22)31(36)21-16-25(39-4)29(42-7)26(17-21)40-5/h14-17,22H,8-13,18-19H2,1-7H3.
What are the key properties of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl hexanoate?
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl hexanoate has a molecular weight of 602.68 g/mol, XLogP of 3.83, 14 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 hexanoate is sourced from PubChem (CID 3075902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).