1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione

C20H28N4O3 — CID 53063905

IUPAC1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
SMILESCCN1CCN(C(=O)CN2CCN(Cc3ccccc3C)C(=O)C2=O)CC1
InChIInChI=1S/C20H28N4O3/c1-3-21-8-10-22(11-9-21)18(25)15-24-13-12-23(19(26)20(24)27)14-17-7-5-4-6-16(17)2/h4-7H,3,8-15H2,1-2H3
InChIKeyXLEHAXYUXHFMED-UHFFFAOYSA-N
MW372.47 g/mol
LogP0.33
Rot. Bonds5

About 1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione

1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione (PubChem CID 53063905) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
PubChem CID53063905
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
SMILESCCN1CCN(C(=O)CN2CCN(Cc3ccccc3C)C(=O)C2=O)CC1
InChIInChI=1S/C20H28N4O3/c1-3-21-8-10-22(11-9-21)18(25)15-24-13-12-23(19(26)20(24)27)14-17-7-5-4-6-16(17)2/h4-7H,3,8-15H2,1-2H3
InChIKeyXLEHAXYUXHFMED-UHFFFAOYSA-N
XLogP0.33
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
CID 53063899
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
CID 53063892
1-[(2-methylphenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazolidin-2-one
CID 122174898
3-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 70770021
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]ethanone
CID 55494144
5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 39713096
2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
2-[methyl-[(2-methylphenyl)methyl]amino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55410001
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 111123249
1-ethyl-4-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazine-2,3-dione
CID 46493015
N-[(4-fluorophenyl)methyl]-2-[4-[(2-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063897
3-(4-ethylpiperazin-1-yl)-N-[(2-methylphenyl)methyl]propanamide
CID 109017626

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione (CID 53063905) is 1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione is CCN1CCN(C(=O)CN2CCN(Cc3ccccc3C)C(=O)C2=O)CC1.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione?
The InChIKey is XLEHAXYUXHFMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-3-21-8-10-22(11-9-21)18(25)15-24-13-12-23(19(26)20(24)27)14-17-7-5-4-6-16(17)2/h4-7H,3,8-15H2,1-2H3.
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione?
1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione has a molecular weight of 372.47 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 53063905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).