3-[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C17H21FN4O3 — CID 168558123

IUPAC3-[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCN1CCN(c2cccc(F)c2NC2=CC(=O)N(CCO)C2=O)CC1
InChIInChI=1S/C17H21FN4O3/c1-20-5-7-21(8-6-20)14-4-2-3-12(18)16(14)19-13-11-15(24)22(9-10-23)17(13)25/h2-4,11,19,23H,5-10H2,1H3
InChIKeyZIDZQBRGHGKUQO-UHFFFAOYSA-N
MW348.38 g/mol
LogP0.23
Rot. Bonds5

About 3-[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168558123) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 3-[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168558123
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name3-[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCN1CCN(c2cccc(F)c2NC2=CC(=O)N(CCO)C2=O)CC1
InChIInChI=1S/C17H21FN4O3/c1-20-5-7-21(8-6-20)14-4-2-3-12(18)16(14)19-13-11-15(24)22(9-10-23)17(13)25/h2-4,11,19,23H,5-10H2,1H3
InChIKeyZIDZQBRGHGKUQO-UHFFFAOYSA-N
XLogP0.23
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
CID 168556698
3-(2-cyclohexyloxy-6-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558115
3-[2,6-di(propan-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557058
3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558657
3-(4-fluoro-2,6-dimethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559595
3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558894
3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559183
3-(2-cyclohexyloxy-3-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559178
3-(2,3-dihydro-1H-inden-4-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556561
3-(3-bromo-4-morpholin-4-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560328
3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560350
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168558123) is 3-[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is CN1CCN(c2cccc(F)c2NC2=CC(=O)N(CCO)C2=O)CC1.
What is the InChIKey of 3-[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is ZIDZQBRGHGKUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-20-5-7-21(8-6-20)14-4-2-3-12(18)16(14)19-13-11-15(24)22(9-10-23)17(13)25/h2-4,11,19,23H,5-10H2,1H3.
What are the key properties of 3-[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 348.38 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168558123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).