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

C31H43N3O10 — CID 10461497

IUPAC[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(2-methylbutan-2-yl)carbamate
SMILESCCC(C)(C)NC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C31H43N3O10/c1-10-31(2,3)32-30(37)44-18-21-17-33(28(35)19-13-22(38-4)26(42-8)23(14-19)39-5)11-12-34(21)29(36)20-15-24(40-6)27(43-9)25(16-20)41-7/h13-16,21H,10-12,17-18H2,1-9H3,(H,32,37)
InChIKeyLKBCROIQZFFNCS-UHFFFAOYSA-N
MW617.70 g/mol
LogP3.62
Rot. Bonds12

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

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(2-methylbutan-2-yl)carbamate (PubChem CID 10461497) has the molecular formula C31H43N3O10 and a molecular weight of 617.70 g/mol. Its IUPAC name is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(2-methylbutan-2-yl)carbamate.

Molecular Properties

Compound Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(2-methylbutan-2-yl)carbamate
PubChem CID10461497
Molecular FormulaC31H43N3O10
Molecular Weight617.70 g/mol
Exact Mass617.29
IUPAC Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(2-methylbutan-2-yl)carbamate
SMILESCCC(C)(C)NC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C31H43N3O10/c1-10-31(2,3)32-30(37)44-18-21-17-33(28(35)19-13-22(38-4)26(42-8)23(14-19)39-5)11-12-34(21)29(36)20-15-24(40-6)27(43-9)25(16-20)41-7/h13-16,21H,10-12,17-18H2,1-9H3,(H,32,37)
InChIKeyLKBCROIQZFFNCS-UHFFFAOYSA-N
XLogP3.62
TPSA134.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.70
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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 2-ethylbutanoate
CID 3075901
[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
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
[3-(methylamino)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 81469626
tert-butyl N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736285
N-[3-methyl-1-[3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]propanamide
CID 42708161
tert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate
CID 108532803
[(3R)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 51696644
ethyl 4-(3,4,5-trimethoxybenzoyl)piperazine-2-carboxylate
CID 10360649

Frequently Asked Questions

What is the IUPAC name of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(2-methylbutan-2-yl)carbamate?
The IUPAC name of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(2-methylbutan-2-yl)carbamate (CID 10461497) is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(2-methylbutan-2-yl)carbamate.
What is the SMILES notation for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(2-methylbutan-2-yl)carbamate?
The canonical SMILES for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(2-methylbutan-2-yl)carbamate is CCC(C)(C)NC(=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 N-(2-methylbutan-2-yl)carbamate?
The InChIKey is LKBCROIQZFFNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O10/c1-10-31(2,3)32-30(37)44-18-21-17-33(28(35)19-13-22(38-4)26(42-8)23(14-19)39-5)11-12-34(21)29(36)20-15-24(40-6)27(43-9)25(16-20)41-7/h13-16,21H,10-12,17-18H2,1-9H3,(H,32,37).
What are the key properties of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(2-methylbutan-2-yl)carbamate?
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(2-methylbutan-2-yl)carbamate has a molecular weight of 617.70 g/mol, XLogP of 3.62, 12 rotatable bonds, 1 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 N-(2-methylbutan-2-yl)carbamate is sourced from PubChem (CID 10461497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).