1-[(3,4-dimethoxyphenyl)methyl]-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione

C22H24N2O5 — CID 110560289

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(c3ccccc3)=C(N(C)CCO)C2=O)cc1OC
InChIInChI=1S/C22H24N2O5/c1-23(11-12-25)20-19(16-7-5-4-6-8-16)21(26)24(22(20)27)14-15-9-10-17(28-2)18(13-15)29-3/h4-10,13,25H,11-12,14H2,1-3H3
InChIKeyNJAYULLHSHYGMR-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.91
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione

1-[(3,4-dimethoxyphenyl)methyl]-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione (PubChem CID 110560289) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione
PubChem CID110560289
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(c3ccccc3)=C(N(C)CCO)C2=O)cc1OC
InChIInChI=1S/C22H24N2O5/c1-23(11-12-25)20-19(16-7-5-4-6-8-16)21(26)24(22(20)27)14-15-9-10-17(28-2)18(13-15)29-3/h4-10,13,25H,11-12,14H2,1-3H3
InChIKeyNJAYULLHSHYGMR-UHFFFAOYSA-N
XLogP1.91
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(methyl)amino]-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110560286
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110543263
3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110583454
3-[2-hydroxyethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571952
3-[2-hydroxyethyl(methyl)amino]-1-[2-(4-methoxyphenoxy)ethyl]-4-phenylpyrrole-2,5-dione
CID 110559500
3-(3,4-dimethoxyphenyl)-4-(N-methylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110563883
3-[2-hydroxyethyl(methyl)amino]-4-(2-methoxyphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110565401
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110563959
1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110545509
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594942
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594949
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110564254

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione (CID 110560289) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione is COc1ccc(CN2C(=O)C(c3ccccc3)=C(N(C)CCO)C2=O)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione?
The InChIKey is NJAYULLHSHYGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-23(11-12-25)20-19(16-7-5-4-6-8-16)21(26)24(22(20)27)14-15-9-10-17(28-2)18(13-15)29-3/h4-10,13,25H,11-12,14H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione?
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione has a molecular weight of 396.44 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110560289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).