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

C16H15ClN4O3 — CID 168559648

IUPAC3-[3-chloro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCc1nccn1-c1ccc(NC2=CC(=O)N(CCO)C2=O)cc1Cl
InChIInChI=1S/C16H15ClN4O3/c1-10-18-4-5-20(10)14-3-2-11(8-12(14)17)19-13-9-15(23)21(6-7-22)16(13)24/h2-5,8-9,19,22H,6-7H2,1H3
InChIKeyUJDIPEZZKGTYNJ-UHFFFAOYSA-N
MW346.77 g/mol
LogP1.49
Rot. Bonds5

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

3-[3-chloro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168559648) has the molecular formula C16H15ClN4O3 and a molecular weight of 346.77 g/mol. Its IUPAC name is 3-[3-chloro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-chloro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168559648
Molecular FormulaC16H15ClN4O3
Molecular Weight346.77 g/mol
Exact Mass346.08
IUPAC Name3-[3-chloro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCc1nccn1-c1ccc(NC2=CC(=O)N(CCO)C2=O)cc1Cl
InChIInChI=1S/C16H15ClN4O3/c1-10-18-4-5-20(10)14-3-2-11(8-12(14)17)19-13-9-15(23)21(6-7-22)16(13)24/h2-5,8-9,19,22H,6-7H2,1H3
InChIKeyUJDIPEZZKGTYNJ-UHFFFAOYSA-N
XLogP1.49
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 51.49
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

3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557854
N-[2-fluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168560488
3-[(4-chloro-3-ethyl-2-methylquinolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557920
3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559842
2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168558914
1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 168559750
1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
CID 168555975
N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-2-methylpropanamide
CID 168557345
1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
CID 168556698
6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid
CID 168560083

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[3-chloro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168559648) is 3-[3-chloro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[3-chloro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[3-chloro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is Cc1nccn1-c1ccc(NC2=CC(=O)N(CCO)C2=O)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is UJDIPEZZKGTYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3/c1-10-18-4-5-20(10)14-3-2-11(8-12(14)17)19-13-9-15(23)21(6-7-22)16(13)24/h2-5,8-9,19,22H,6-7H2,1H3.
What are the key properties of 3-[3-chloro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[3-chloro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 346.77 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168559648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).