4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione

C13H16N4O4 — CID 66085787

IUPAC4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione
SMILESCCNc1ccc([N+](=O)[O-])cc1CN1CC(=O)NC(=O)C1
InChIInChI=1S/C13H16N4O4/c1-2-14-11-4-3-10(17(20)21)5-9(11)6-16-7-12(18)15-13(19)8-16/h3-5,14H,2,6-8H2,1H3,(H,15,18,19)
InChIKeyXSZQXJCFIKXMCJ-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.49
Rot. Bonds5

About 4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione

4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione (PubChem CID 66085787) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione
PubChem CID66085787
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione
SMILESCCNc1ccc([N+](=O)[O-])cc1CN1CC(=O)NC(=O)C1
InChIInChI=1S/C13H16N4O4/c1-2-14-11-4-3-10(17(20)21)5-9(11)6-16-7-12(18)15-13(19)8-16/h3-5,14H,2,6-8H2,1H3,(H,15,18,19)
InChIKeyXSZQXJCFIKXMCJ-UHFFFAOYSA-N
XLogP0.49
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione
CID 66085784
1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 62207983
N-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178916
N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline
CID 62184650
N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62183905
N-ethyl-2-[(2-methylmorpholin-4-yl)methyl]-4-nitroaniline
CID 62184256
4-[(2-hydrazinyl-5-nitrophenyl)methyl]piperazin-2-one
CID 62246881
[1-[[2-(ethylamino)-5-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208607
2-[(dipropylamino)methyl]-N-ethyl-4-nitroaniline
CID 62183553
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline
CID 62932506
N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline
CID 62177535

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione?
The IUPAC name of 4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione (CID 66085787) is 4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione?
The canonical SMILES for 4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione is CCNc1ccc([N+](=O)[O-])cc1CN1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione?
The InChIKey is XSZQXJCFIKXMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-2-14-11-4-3-10(17(20)21)5-9(11)6-16-7-12(18)15-13(19)8-16/h3-5,14H,2,6-8H2,1H3,(H,15,18,19).
What are the key properties of 4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione?
4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione has a molecular weight of 292.30 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione is sourced from PubChem (CID 66085787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).