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

C18H24N4O4 — CID 168556698

IUPAC1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
SMILESCOc1cc(NC2=CC(=O)N(CCO)C2=O)ccc1N1CCN(C)CC1
InChIInChI=1S/C18H24N4O4/c1-20-5-7-21(8-6-20)15-4-3-13(11-16(15)26-2)19-14-12-17(24)22(9-10-23)18(14)25/h3-4,11-12,19,23H,5-10H2,1-2H3
InChIKeyUYEPSPCTLFXORO-UHFFFAOYSA-N
MW360.41 g/mol
LogP0.10
Rot. Bonds6

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

1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione (PubChem CID 168556698) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
PubChem CID168556698
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
SMILESCOc1cc(NC2=CC(=O)N(CCO)C2=O)ccc1N1CCN(C)CC1
InChIInChI=1S/C18H24N4O4/c1-20-5-7-21(8-6-20)15-4-3-13(11-16(15)26-2)19-14-12-17(24)22(9-10-23)18(14)25/h3-4,11-12,19,23H,5-10H2,1-2H3
InChIKeyUYEPSPCTLFXORO-UHFFFAOYSA-N
XLogP0.10
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 168559750
3-[3-chloro-4-(4-propanoylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559843
3-(3-bromo-4-morpholin-4-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560328
1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 168557780
1-(2-hydroxyethyl)-3-[4-(2-methoxyphenyl)anilino]pyrrole-2,5-dione
CID 168560657
3-[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558123
propyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate
CID 168559894
3-[3-(3-fluoro-4-methoxyphenyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557935
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 168559029
N-[2-hydroxy-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168558004
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione (CID 168556698) is 1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione is COc1cc(NC2=CC(=O)N(CCO)C2=O)ccc1N1CCN(C)CC1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione?
The InChIKey is UYEPSPCTLFXORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-20-5-7-21(8-6-20)15-4-3-13(11-16(15)26-2)19-14-12-17(24)22(9-10-23)18(14)25/h3-4,11-12,19,23H,5-10H2,1-2H3.
What are the key properties of 1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione has a molecular weight of 360.41 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 168556698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).