1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione

C26H29ClN2O2 — CID 110578104

IUPAC1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)c1
InChIInChI=1S/C26H29ClN2O2/c1-16-5-10-22(19(4)12-16)23-24(28-13-17(2)11-18(3)14-28)26(31)29(25(23)30)15-20-6-8-21(27)9-7-20/h5-10,12,17-18H,11,13-15H2,1-4H3
InChIKeyKAJYUSXNPJJRGQ-UHFFFAOYSA-N
MW436.98 g/mol
LogP5.21
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione

1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione (PubChem CID 110578104) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
PubChem CID110578104
Molecular FormulaC26H29ClN2O2
Molecular Weight436.98 g/mol
Exact Mass436.19
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)c1
InChIInChI=1S/C26H29ClN2O2/c1-16-5-10-22(19(4)12-16)23-24(28-13-17(2)11-18(3)14-28)26(31)29(25(23)30)15-20-6-8-21(27)9-7-20/h5-10,12,17-18H,11,13-15H2,1-4H3
InChIKeyKAJYUSXNPJJRGQ-UHFFFAOYSA-N
XLogP5.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110578158
1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110578103
3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110578306
1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110577997
1-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110548464
3-(2,6-dimethylmorpholin-4-yl)-4-(2,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110578849
1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110579063
1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110582624
3-(2,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-piperidin-1-ylpyrrole-2,5-dione
CID 110578842
3-(2,4-dichlorophenyl)-1-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110568892
1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578002
3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574953

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione (CID 110578104) is 1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione?
The InChIKey is KAJYUSXNPJJRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O2/c1-16-5-10-22(19(4)12-16)23-24(28-13-17(2)11-18(3)14-28)26(31)29(25(23)30)15-20-6-8-21(27)9-7-20/h5-10,12,17-18H,11,13-15H2,1-4H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione?
1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione has a molecular weight of 436.98 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110578104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).