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

C30H41N3O10 — CID 3013157

IUPAC[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-butylcarbamate
SMILESCCCCNC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C30H41N3O10/c1-8-9-10-31-30(36)43-18-21-17-32(28(34)19-13-22(37-2)26(41-6)23(14-19)38-3)11-12-33(21)29(35)20-15-24(39-4)27(42-7)25(16-20)40-5/h13-16,21H,8-12,17-18H2,1-7H3,(H,31,36)
InChIKeyKFLCKESTWZJUOI-UHFFFAOYSA-N
MW603.67 g/mol
LogP3.23
Rot. Bonds13

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

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-butylcarbamate (PubChem CID 3013157) has the molecular formula C30H41N3O10 and a molecular weight of 603.67 g/mol. Its IUPAC name is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-butylcarbamate.

Molecular Properties

Compound Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-butylcarbamate
PubChem CID3013157
Molecular FormulaC30H41N3O10
Molecular Weight603.67 g/mol
Exact Mass603.28
IUPAC Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-butylcarbamate
SMILESCCCCNC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C30H41N3O10/c1-8-9-10-31-30(36)43-18-21-17-32(28(34)19-13-22(37-2)26(41-6)23(14-19)38-3)11-12-33(21)29(35)20-15-24(39-4)27(42-7)25(16-20)40-5/h13-16,21H,8-12,17-18H2,1-7H3,(H,31,36)
InChIKeyKFLCKESTWZJUOI-UHFFFAOYSA-N
XLogP3.23
TPSA134.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.67
LogP ≤ 53.23
H-Bond Donors ≤ 51
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 N-butylcarbamate?
The IUPAC name of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-butylcarbamate (CID 3013157) is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-butylcarbamate.
What is the SMILES notation for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-butylcarbamate?
The canonical SMILES for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-butylcarbamate is CCCCNC(=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-butylcarbamate?
The InChIKey is KFLCKESTWZJUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O10/c1-8-9-10-31-30(36)43-18-21-17-32(28(34)19-13-22(37-2)26(41-6)23(14-19)38-3)11-12-33(21)29(35)20-15-24(39-4)27(42-7)25(16-20)40-5/h13-16,21H,8-12,17-18H2,1-7H3,(H,31,36).
What are the key properties of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-butylcarbamate?
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-butylcarbamate has a molecular weight of 603.67 g/mol, XLogP of 3.23, 13 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-butylcarbamate is sourced from PubChem (CID 3013157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).