3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C22H29N5O5 — CID 110541866

IUPAC3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCN3CCOCC3)C2=O)CC1
InChIInChI=1S/C22H29N5O5/c1-2-23-7-10-25(11-8-23)20-19(17-3-5-18(6-4-17)27(30)31)21(28)26(22(20)29)12-9-24-13-15-32-16-14-24/h3-6H,2,7-16H2,1H3
InChIKeyAHOUWYXZIDAZDK-UHFFFAOYSA-N
MW443.50 g/mol
LogP0.64
Rot. Bonds7

About 3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110541866) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110541866
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Name3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCN3CCOCC3)C2=O)CC1
InChIInChI=1S/C22H29N5O5/c1-2-23-7-10-25(11-8-23)20-19(17-3-5-18(6-4-17)27(30)31)21(28)26(22(20)29)12-9-24-13-15-32-16-14-24/h3-6H,2,7-16H2,1H3
InChIKeyAHOUWYXZIDAZDK-UHFFFAOYSA-N
XLogP0.64
TPSA99.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541886
3-(3,5-dimethylpiperidin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541862
3-(2,3-dihydroindol-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541872
1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541206
3-chloro-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580687
1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110541738
1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542824
3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110541463
1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542264
3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110544425
1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540904
1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541739

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110541866) is 3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCN3CCOCC3)C2=O)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is AHOUWYXZIDAZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5/c1-2-23-7-10-25(11-8-23)20-19(17-3-5-18(6-4-17)27(30)31)21(28)26(22(20)29)12-9-24-13-15-32-16-14-24/h3-6H,2,7-16H2,1H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 443.50 g/mol, XLogP of 0.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).