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

C26H29ClN2O2 — CID 110577997

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCC(C)C3)C(=O)N(CCc3ccc(Cl)cc3)C2=O)c(C)c1
InChIInChI=1S/C26H29ClN2O2/c1-17-6-11-22(19(3)15-17)23-24(28-13-4-5-18(2)16-28)26(31)29(25(23)30)14-12-20-7-9-21(27)10-8-20/h6-11,15,18H,4-5,12-14,16H2,1-3H3
InChIKeyGTLZDROUYSRYDH-UHFFFAOYSA-N
MW436.98 g/mol
LogP5.01
Rot. Bonds5

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

1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione (PubChem CID 110577997) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
PubChem CID110577997
Molecular FormulaC26H29ClN2O2
Molecular Weight436.98 g/mol
Exact Mass436.19
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCC(C)C3)C(=O)N(CCc3ccc(Cl)cc3)C2=O)c(C)c1
InChIInChI=1S/C26H29ClN2O2/c1-17-6-11-22(19(3)15-17)23-24(28-13-4-5-18(2)16-28)26(31)29(25(23)30)14-12-20-7-9-21(27)10-8-20/h6-11,15,18H,4-5,12-14,16H2,1-3H3
InChIKeyGTLZDROUYSRYDH-UHFFFAOYSA-N
XLogP5.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 55.01
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

1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110578103
3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110569140
1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110578104
1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578002
3-(2,4-dimethylphenyl)-1-methyl-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110578558
3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110578064
1-[2-(4-chlorophenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540888
3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110578158
3-(2,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110579310
1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110578468
1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110579063
3-(4-chlorophenyl)-4-(3-methylpiperidin-1-yl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110570022

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione (CID 110577997) is 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCCC(C)C3)C(=O)N(CCc3ccc(Cl)cc3)C2=O)c(C)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
The InChIKey is GTLZDROUYSRYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O2/c1-17-6-11-22(19(3)15-17)23-24(28-13-4-5-18(2)16-28)26(31)29(25(23)30)14-12-20-7-9-21(27)10-8-20/h6-11,15,18H,4-5,12-14,16H2,1-3H3.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione has a molecular weight of 436.98 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110577997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).