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

C31H42N2O10 — CID 3075901

IUPAC[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C31H42N2O10/c1-9-19(10-2)31(36)43-18-22-17-32(29(34)20-13-23(37-3)27(41-7)24(14-20)38-4)11-12-33(22)30(35)21-15-25(39-5)28(42-8)26(16-21)40-6/h13-16,19,22H,9-12,17-18H2,1-8H3
InChIKeyZBRLGJYJSHQDOY-UHFFFAOYSA-N
MW602.68 g/mol
LogP3.68
Rot. Bonds13

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

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 2-ethylbutanoate (PubChem CID 3075901) 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 2-ethylbutanoate.

Molecular Properties

Compound Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 2-ethylbutanoate
PubChem CID3075901
Molecular FormulaC31H42N2O10
Molecular Weight602.68 g/mol
Exact Mass602.28
IUPAC Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C31H42N2O10/c1-9-19(10-2)31(36)43-18-22-17-32(29(34)20-13-23(37-3)27(41-7)24(14-20)38-4)11-12-33(22)30(35)21-15-25(39-5)28(42-8)26(16-21)40-6/h13-16,19,22H,9-12,17-18H2,1-8H3
InChIKeyZBRLGJYJSHQDOY-UHFFFAOYSA-N
XLogP3.68
TPSA122.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 2-ethylbutanoate with MolForge

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Related Compounds

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(3-methylbutan-2-yl)carbamate
CID 10077575
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(2-methylbutan-2-yl)carbamate
CID 10461497
[3-(2-cyclohexylethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 14801775
3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea
CID 3013154
2-ethyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108544146
1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea
CID 3013156
[1-(3,4,5-trimethoxybenzoyl)-4-tritylpiperazin-2-yl]methyl N,N-diethylcarbamate
CID 11181328
(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274
ethyl 4-(3,4,5-trimethoxybenzoyl)piperazine-2-carboxylate
CID 10360649
[3-(methylamino)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 81469626
N-[3-methyl-1-[3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]propanamide
CID 42708161
(4-cyclopropylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110708525

Frequently Asked Questions

What is the IUPAC name of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 2-ethylbutanoate?
The IUPAC name of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 2-ethylbutanoate (CID 3075901) is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 2-ethylbutanoate.
What is the SMILES notation for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 2-ethylbutanoate?
The canonical SMILES for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 2-ethylbutanoate is CCC(CC)C(=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 2-ethylbutanoate?
The InChIKey is ZBRLGJYJSHQDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O10/c1-9-19(10-2)31(36)43-18-22-17-32(29(34)20-13-23(37-3)27(41-7)24(14-20)38-4)11-12-33(22)30(35)21-15-25(39-5)28(42-8)26(16-21)40-6/h13-16,19,22H,9-12,17-18H2,1-8H3.
What are the key properties of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 2-ethylbutanoate?
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 2-ethylbutanoate has a molecular weight of 602.68 g/mol, XLogP of 3.68, 13 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 2-ethylbutanoate is sourced from PubChem (CID 3075901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).