1-hexyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-2,3-dione

C20H30N2O5 — CID 3060502

IUPAC1-hexyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-2,3-dione
SMILESCCCCCCN1CCN(Cc2ccc(OC)c(OC)c2OC)C(=O)C1=O
InChIInChI=1S/C20H30N2O5/c1-5-6-7-8-11-21-12-13-22(20(24)19(21)23)14-15-9-10-16(25-2)18(27-4)17(15)26-3/h9-10H,5-8,11-14H2,1-4H3
InChIKeyAMQLGAXQVACRLS-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.46
Rot. Bonds10

About 1-hexyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-2,3-dione

1-hexyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-2,3-dione (PubChem CID 3060502) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-hexyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-hexyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-2,3-dione
PubChem CID3060502
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name1-hexyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-2,3-dione
SMILESCCCCCCN1CCN(Cc2ccc(OC)c(OC)c2OC)C(=O)C1=O
InChIInChI=1S/C20H30N2O5/c1-5-6-7-8-11-21-12-13-22(20(24)19(21)23)14-15-9-10-16(25-2)18(27-4)17(15)26-3/h9-10H,5-8,11-14H2,1-4H3
InChIKeyAMQLGAXQVACRLS-UHFFFAOYSA-N
XLogP2.46
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-2,3-dione?
The IUPAC name of 1-hexyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-2,3-dione (CID 3060502) is 1-hexyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-hexyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-2,3-dione?
The canonical SMILES for 1-hexyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-2,3-dione is CCCCCCN1CCN(Cc2ccc(OC)c(OC)c2OC)C(=O)C1=O.
What is the InChIKey of 1-hexyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-2,3-dione?
The InChIKey is AMQLGAXQVACRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-5-6-7-8-11-21-12-13-22(20(24)19(21)23)14-15-9-10-16(25-2)18(27-4)17(15)26-3/h9-10H,5-8,11-14H2,1-4H3.
What are the key properties of 1-hexyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-2,3-dione?
1-hexyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-2,3-dione has a molecular weight of 378.47 g/mol, XLogP of 2.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 3060502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).