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

C26H29ClN2O3 — CID 110546264

IUPAC1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(Cc3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C26H29ClN2O3/c1-4-32-21-11-9-19(10-12-21)23-24(28-14-17(2)13-18(3)15-28)26(31)29(25(23)30)16-20-7-5-6-8-22(20)27/h5-12,17-18H,4,13-16H2,1-3H3
InChIKeyRZITWCKXPDMCNW-UHFFFAOYSA-N
MW452.98 g/mol
LogP5.00
Rot. Bonds6

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

1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110546264) has the molecular formula C26H29ClN2O3 and a molecular weight of 452.98 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110546264
Molecular FormulaC26H29ClN2O3
Molecular Weight452.98 g/mol
Exact Mass452.19
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(Cc3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C26H29ClN2O3/c1-4-32-21-11-9-19(10-12-21)23-24(28-14-17(2)13-18(3)15-28)26(31)29(25(23)30)16-20-7-5-6-8-22(20)27/h5-12,17-18H,4,13-16H2,1-3H3
InChIKeyRZITWCKXPDMCNW-UHFFFAOYSA-N
XLogP5.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 55.00
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

1-[(2-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546265
1-[(2-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110546261
1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540995
3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)-1-octylpyrrole-2,5-dione
CID 110547175
3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546954
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)pyrrole-2,5-dione
CID 110569260
1-[(2-chlorophenyl)methyl]-3-(2,6-dimethylmorpholin-4-yl)-4-phenylpyrrole-2,5-dione
CID 110558966
3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558897
1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110555914
3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574953
3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577178
3-(3,5-dimethylpiperidin-1-yl)-4-phenyl-1-propylpyrrole-2,5-dione
CID 110559373

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (CID 110546264) is 1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(Cc3ccccc3Cl)C2=O)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is RZITWCKXPDMCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O3/c1-4-32-21-11-9-19(10-12-21)23-24(28-14-17(2)13-18(3)15-28)26(31)29(25(23)30)16-20-7-5-6-8-22(20)27/h5-12,17-18H,4,13-16H2,1-3H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 452.98 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110546264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).