1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione

C20H18N4O3 — CID 168558280

IUPAC1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione
SMILESCc1ccc2nc(-c3cccc(NC4=CC(=O)N(CCO)C4=O)c3)[nH]c2c1
InChIInChI=1S/C20H18N4O3/c1-12-5-6-15-16(9-12)23-19(22-15)13-3-2-4-14(10-13)21-17-11-18(26)24(7-8-25)20(17)27/h2-6,9-11,21,25H,7-8H2,1H3,(H,22,23)
InChIKeyXZAIUPZQYRILFT-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.20
Rot. Bonds5

About 1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione (PubChem CID 168558280) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione
PubChem CID168558280
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione
SMILESCc1ccc2nc(-c3cccc(NC4=CC(=O)N(CCO)C4=O)c3)[nH]c2c1
InChIInChI=1S/C20H18N4O3/c1-12-5-6-15-16(9-12)23-19(22-15)13-3-2-4-14(10-13)21-17-11-18(26)24(7-8-25)20(17)27/h2-6,9-11,21,25H,7-8H2,1H3,(H,22,23)
InChIKeyXZAIUPZQYRILFT-UHFFFAOYSA-N
XLogP2.20
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 168560390
1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione
CID 168558389
1-(2-hydroxyethyl)-3-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]amino]pyrrole-2,5-dione
CID 168560502
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid
CID 168558598
1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
CID 168557915
1-(2-hydroxyethyl)-3-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]pyrrole-2,5-dione
CID 168560474
3-[3-(3-fluoro-4-methoxyphenyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557935
N-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-methylbenzamide
CID 168558655
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
3-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558080
N-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-4-methylbenzamide
CID 168558229
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione (CID 168558280) is 1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione is Cc1ccc2nc(-c3cccc(NC4=CC(=O)N(CCO)C4=O)c3)[nH]c2c1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione?
The InChIKey is XZAIUPZQYRILFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-12-5-6-15-16(9-12)23-19(22-15)13-3-2-4-14(10-13)21-17-11-18(26)24(7-8-25)20(17)27/h2-6,9-11,21,25H,7-8H2,1H3,(H,22,23).
What are the key properties of 1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione has a molecular weight of 362.39 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 168558280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).