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

C24H24ClN3O4 — CID 110540888

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCC1CCCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCc3ccc(Cl)cc3)C2=O)C1
InChIInChI=1S/C24H24ClN3O4/c1-16-3-2-13-26(15-16)22-21(18-6-10-20(11-7-18)28(31)32)23(29)27(24(22)30)14-12-17-4-8-19(25)9-5-17/h4-11,16H,2-3,12-15H2,1H3
InChIKeyWXWXIJNHQCMZKT-UHFFFAOYSA-N
MW453.93 g/mol
LogP4.30
Rot. Bonds6

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

1-[2-(4-chlorophenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110540888) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110540888
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCC1CCCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCc3ccc(Cl)cc3)C2=O)C1
InChIInChI=1S/C24H24ClN3O4/c1-16-3-2-13-26(15-16)22-21(18-6-10-20(11-7-18)28(31)32)23(29)27(24(22)30)14-12-17-4-8-19(25)9-5-17/h4-11,16H,2-3,12-15H2,1H3
InChIKeyWXWXIJNHQCMZKT-UHFFFAOYSA-N
XLogP4.30
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110569140
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione
CID 110541900
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110541601
1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110577997
1-benzyl-3-(4-chlorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110569484
3-(4-chlorophenyl)-1-methyl-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110569670
3-(4-chlorophenyl)-4-(3-methylpiperidin-1-yl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110570022
4-[2-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]ethyl]benzenesulfonamide
CID 110560003
3-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110569171
1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540904
1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541203
3-(3,5-dimethylpiperidin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541862

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110540888) is 1-[2-(4-chlorophenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CC1CCCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCc3ccc(Cl)cc3)C2=O)C1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is WXWXIJNHQCMZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-16-3-2-13-26(15-16)22-21(18-6-10-20(11-7-18)28(31)32)23(29)27(24(22)30)14-12-17-4-8-19(25)9-5-17/h4-11,16H,2-3,12-15H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-[2-(4-chlorophenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 453.93 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110540888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).