2-[4-butyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-octylacetamide

C34H49N3O6 — CID 20791887

IUPAC2-[4-butyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-octylacetamide
SMILESCCCCCCCCNC(=O)CN1CC(=O)N(CCCC)C(Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIInChI=1S/C34H49N3O6/c1-6-8-10-11-12-13-18-35-31(38)23-36-24-32(39)37(19-9-7-2)28(34(36)40)20-25-14-16-26(17-15-25)27-21-29(41-3)33(43-5)30(22-27)42-4/h14-17,21-22,28H,6-13,18-20,23-24H2,1-5H3,(H,35,38)
InChIKeyUOVSBCWUBYMFCH-UHFFFAOYSA-N
MW595.78 g/mol
LogP5.24
Rot. Bonds18

About 2-[4-butyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-octylacetamide

2-[4-butyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-octylacetamide (PubChem CID 20791887) has the molecular formula C34H49N3O6 and a molecular weight of 595.78 g/mol. Its IUPAC name is 2-[4-butyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-octylacetamide.

Molecular Properties

Compound Name2-[4-butyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-octylacetamide
PubChem CID20791887
Molecular FormulaC34H49N3O6
Molecular Weight595.78 g/mol
Exact Mass595.36
IUPAC Name2-[4-butyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-octylacetamide
SMILESCCCCCCCCNC(=O)CN1CC(=O)N(CCCC)C(Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIInChI=1S/C34H49N3O6/c1-6-8-10-11-12-13-18-35-31(38)23-36-24-32(39)37(19-9-7-2)28(34(36)40)20-25-14-16-26(17-15-25)27-21-29(41-3)33(43-5)30(22-27)42-4/h14-17,21-22,28H,6-13,18-20,23-24H2,1-5H3,(H,35,38)
InChIKeyUOVSBCWUBYMFCH-UHFFFAOYSA-N
XLogP5.24
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.78
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[4-butyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-octylacetamide?
The IUPAC name of 2-[4-butyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-octylacetamide (CID 20791887) is 2-[4-butyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-octylacetamide.
What is the SMILES notation for 2-[4-butyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-octylacetamide?
The canonical SMILES for 2-[4-butyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-octylacetamide is CCCCCCCCNC(=O)CN1CC(=O)N(CCCC)C(Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O.
What is the InChIKey of 2-[4-butyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-octylacetamide?
The InChIKey is UOVSBCWUBYMFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O6/c1-6-8-10-11-12-13-18-35-31(38)23-36-24-32(39)37(19-9-7-2)28(34(36)40)20-25-14-16-26(17-15-25)27-21-29(41-3)33(43-5)30(22-27)42-4/h14-17,21-22,28H,6-13,18-20,23-24H2,1-5H3,(H,35,38).
What are the key properties of 2-[4-butyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-octylacetamide?
2-[4-butyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-octylacetamide has a molecular weight of 595.78 g/mol, XLogP of 5.24, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-butyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-octylacetamide is sourced from PubChem (CID 20791887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).