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

C26H29ClN2O3 — CID 110565344

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CC(C)CC(C)C2)C(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H29ClN2O3/c1-17-14-18(2)16-28(15-17)24-23(21-6-4-5-7-22(21)32-3)25(30)29(26(24)31)13-12-19-8-10-20(27)11-9-19/h4-11,17-18H,12-16H2,1-3H3
InChIKeyATWAMRJTTSVBBD-UHFFFAOYSA-N
MW452.98 g/mol
LogP4.65
Rot. Bonds6

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

1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110565344) has the molecular formula C26H29ClN2O3 and a molecular weight of 452.98 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110565344
Molecular FormulaC26H29ClN2O3
Molecular Weight452.98 g/mol
Exact Mass452.19
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CC(C)CC(C)C2)C(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H29ClN2O3/c1-17-14-18(2)16-28(15-17)24-23(21-6-4-5-7-22(21)32-3)25(30)29(26(24)31)13-12-19-8-10-20(27)11-9-19/h4-11,17-18H,12-16H2,1-3H3
InChIKeyATWAMRJTTSVBBD-UHFFFAOYSA-N
XLogP4.65
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 ≤ 54.65
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-(4-chlorophenyl)ethyl]-3-(2,6-dimethylmorpholin-4-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565347
1-butyl-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565793
1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110565346
3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110566221
3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110565755
1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565474
3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110569140
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565364
1-(4-chlorophenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110567152
1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110577997
3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110566161
1-(3,4-dimethoxyphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567380

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110565344) is 1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(N2CC(C)CC(C)C2)C(=O)N(CCc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is ATWAMRJTTSVBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O3/c1-17-14-18(2)16-28(15-17)24-23(21-6-4-5-7-22(21)32-3)25(30)29(26(24)31)13-12-19-8-10-20(27)11-9-19/h4-11,17-18H,12-16H2,1-3H3.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 452.98 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110565344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).