3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione

C23H23ClN2O3 — CID 110569337

IUPAC3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
SMILESCN(Cc1ccccc1)C1=C(c2ccc(Cl)cc2)C(=O)N(CC2CCCO2)C1=O
InChIInChI=1S/C23H23ClN2O3/c1-25(14-16-6-3-2-4-7-16)21-20(17-9-11-18(24)12-10-17)22(27)26(23(21)28)15-19-8-5-13-29-19/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3
InChIKeyQWXKAESETYCNBO-UHFFFAOYSA-N
MW410.90 g/mol
LogP3.73
Rot. Bonds6

About 3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione

3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110569337) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110569337
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
SMILESCN(Cc1ccccc1)C1=C(c2ccc(Cl)cc2)C(=O)N(CC2CCCO2)C1=O
InChIInChI=1S/C23H23ClN2O3/c1-25(14-16-6-3-2-4-7-16)21-20(17-9-11-18(24)12-10-17)22(27)26(23(21)28)15-19-8-5-13-29-19/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3
InChIKeyQWXKAESETYCNBO-UHFFFAOYSA-N
XLogP3.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]pyrrole-2,5-dione
CID 110569241
3-(N-methylanilino)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576448
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-ethylpyrrole-2,5-dione
CID 110548902
3-[benzyl(methyl)amino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110543211
N-[4-[1-benzyl-4-[benzyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562529
3-(4-chlorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110569191
(3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 126422720
1-(4-chlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]-6-phenyl-2,4-dihydro-1,3,5-triazine
CID 92759546
3-[benzyl(methyl)amino]-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110543505
3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561649
N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2,2-diphenylacetamide
CID 19118860
3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110551025

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione (CID 110569337) is 3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione is CN(Cc1ccccc1)C1=C(c2ccc(Cl)cc2)C(=O)N(CC2CCCO2)C1=O.
What is the InChIKey of 3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is QWXKAESETYCNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-25(14-16-6-3-2-4-7-16)21-20(17-9-11-18(24)12-10-17)22(27)26(23(21)28)15-19-8-5-13-29-19/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3.
What are the key properties of 3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 410.90 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110569337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).