1-(2-hydroxyethyl)-3-(4-imidazol-1-yl-2-methylanilino)pyrrole-2,5-dione

C16H16N4O3 — CID 168559816

IUPAC1-(2-hydroxyethyl)-3-(4-imidazol-1-yl-2-methylanilino)pyrrole-2,5-dione
SMILESCc1cc(-n2ccnc2)ccc1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C16H16N4O3/c1-11-8-12(19-5-4-17-10-19)2-3-13(11)18-14-9-15(22)20(6-7-21)16(14)23/h2-5,8-10,18,21H,6-7H2,1H3
InChIKeyFCHJAWLCJNOQSG-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.84
Rot. Bonds5

About 1-(2-hydroxyethyl)-3-(4-imidazol-1-yl-2-methylanilino)pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-(4-imidazol-1-yl-2-methylanilino)pyrrole-2,5-dione (PubChem CID 168559816) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-(4-imidazol-1-yl-2-methylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-(4-imidazol-1-yl-2-methylanilino)pyrrole-2,5-dione
PubChem CID168559816
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name1-(2-hydroxyethyl)-3-(4-imidazol-1-yl-2-methylanilino)pyrrole-2,5-dione
SMILESCc1cc(-n2ccnc2)ccc1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C16H16N4O3/c1-11-8-12(19-5-4-17-10-19)2-3-13(11)18-14-9-15(22)20(6-7-21)16(14)23/h2-5,8-10,18,21H,6-7H2,1H3
InChIKeyFCHJAWLCJNOQSG-UHFFFAOYSA-N
XLogP0.84
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.84
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

N-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylphenyl]acetamide
CID 168556139
3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558631
1-(2-hydroxyethyl)-3-[(4-methylnaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557289
1-(2-hydroxyethyl)-3-(2-methyl-5-nitroanilino)pyrrole-2,5-dione
CID 16647768
N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-2-methylpropanamide
CID 168557345
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
3-(4-fluoro-2,6-dimethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559595
3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-propan-2-ylbenzamide
CID 168560528
3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556457
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methyl-5-(1,2,4-triazol-1-yl)benzoic acid
CID 168557985
3-(5-bromo-2-fluoro-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557719
3-(2-bromo-4-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556250

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-(4-imidazol-1-yl-2-methylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-(4-imidazol-1-yl-2-methylanilino)pyrrole-2,5-dione (CID 168559816) is 1-(2-hydroxyethyl)-3-(4-imidazol-1-yl-2-methylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-(4-imidazol-1-yl-2-methylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-(4-imidazol-1-yl-2-methylanilino)pyrrole-2,5-dione is Cc1cc(-n2ccnc2)ccc1NC1=CC(=O)N(CCO)C1=O.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(4-imidazol-1-yl-2-methylanilino)pyrrole-2,5-dione?
The InChIKey is FCHJAWLCJNOQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-11-8-12(19-5-4-17-10-19)2-3-13(11)18-14-9-15(22)20(6-7-21)16(14)23/h2-5,8-10,18,21H,6-7H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-3-(4-imidazol-1-yl-2-methylanilino)pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-(4-imidazol-1-yl-2-methylanilino)pyrrole-2,5-dione has a molecular weight of 312.33 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-(4-imidazol-1-yl-2-methylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 168559816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).