1-(3-bromophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione

C20H19BrN2O3 — CID 110573314

IUPAC1-(3-bromophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)CCO)C(=O)N(c3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C20H19BrN2O3/c1-13-6-8-14(9-7-13)17-18(22(2)10-11-24)20(26)23(19(17)25)16-5-3-4-15(21)12-16/h3-9,12,24H,10-11H2,1-2H3
InChIKeyUUMMBOJQHLGFND-UHFFFAOYSA-N
MW415.29 g/mol
LogP2.97
Rot. Bonds5

About 1-(3-bromophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione

1-(3-bromophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110573314) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110573314
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Name1-(3-bromophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)CCO)C(=O)N(c3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C20H19BrN2O3/c1-13-6-8-14(9-7-13)17-18(22(2)10-11-24)20(26)23(19(17)25)16-5-3-4-15(21)12-16/h3-9,12,24H,10-11H2,1-2H3
InChIKeyUUMMBOJQHLGFND-UHFFFAOYSA-N
XLogP2.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110544594
3-[2-hydroxyethyl(methyl)amino]-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542433
1-(3-chloro-4-methylphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574379
3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110574540
1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571769
1-(3-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557062
3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110570769
1-(3-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551635
1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110542939
3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110577824
3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110549722
1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110548184

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-bromophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110573314) is 1-(3-bromophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-bromophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-bromophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N(C)CCO)C(=O)N(c3cccc(Br)c3)C2=O)cc1.
What is the InChIKey of 1-(3-bromophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is UUMMBOJQHLGFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-13-6-8-14(9-7-13)17-18(22(2)10-11-24)20(26)23(19(17)25)16-5-3-4-15(21)12-16/h3-9,12,24H,10-11H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione?
1-(3-bromophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 415.29 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110573314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).