1-ethyl-4-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazine-2,3-dione

C20H28N4O4 — CID 46493015

IUPAC1-ethyl-4-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazine-2,3-dione
SMILESCCN1CCN(CC(=O)N2CCN(Cc3ccc(OC)cc3)CC2)C(=O)C1=O
InChIInChI=1S/C20H28N4O4/c1-3-22-12-13-24(20(27)19(22)26)15-18(25)23-10-8-21(9-11-23)14-16-4-6-17(28-2)7-5-16/h4-7H,3,8-15H2,1-2H3
InChIKeyMDERCQSEGSVZDW-UHFFFAOYSA-N
MW388.47 g/mol
LogP0.03
Rot. Bonds6

About 1-ethyl-4-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazine-2,3-dione

1-ethyl-4-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazine-2,3-dione (PubChem CID 46493015) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 1-ethyl-4-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-ethyl-4-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazine-2,3-dione
PubChem CID46493015
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name1-ethyl-4-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazine-2,3-dione
SMILESCCN1CCN(CC(=O)N2CCN(Cc3ccc(OC)cc3)CC2)C(=O)C1=O
InChIInChI=1S/C20H28N4O4/c1-3-22-12-13-24(20(27)19(22)26)15-18(25)23-10-8-21(9-11-23)14-16-4-6-17(28-2)7-5-16/h4-7H,3,8-15H2,1-2H3
InChIKeyMDERCQSEGSVZDW-UHFFFAOYSA-N
XLogP0.03
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazine-2,3-dione?
The IUPAC name of 1-ethyl-4-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazine-2,3-dione (CID 46493015) is 1-ethyl-4-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazine-2,3-dione.
What is the SMILES notation for 1-ethyl-4-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazine-2,3-dione?
The canonical SMILES for 1-ethyl-4-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazine-2,3-dione is CCN1CCN(CC(=O)N2CCN(Cc3ccc(OC)cc3)CC2)C(=O)C1=O.
What is the InChIKey of 1-ethyl-4-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazine-2,3-dione?
The InChIKey is MDERCQSEGSVZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-3-22-12-13-24(20(27)19(22)26)15-18(25)23-10-8-21(9-11-23)14-16-4-6-17(28-2)7-5-16/h4-7H,3,8-15H2,1-2H3.
What are the key properties of 1-ethyl-4-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazine-2,3-dione?
1-ethyl-4-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazine-2,3-dione has a molecular weight of 388.47 g/mol, XLogP of 0.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazine-2,3-dione is sourced from PubChem (CID 46493015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).