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

C24H24ClN3O4 — CID 110540995

IUPAC1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCC1CC(C)CN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3ccccc3Cl)C2=O)C1
InChIInChI=1S/C24H24ClN3O4/c1-15-11-16(2)13-26(12-15)22-21(17-7-9-19(10-8-17)28(31)32)23(29)27(24(22)30)14-18-5-3-4-6-20(18)25/h3-10,15-16H,11-14H2,1-2H3
InChIKeyUYFHJVSLAGDRME-UHFFFAOYSA-N
MW453.93 g/mol
LogP4.51
Rot. Bonds5

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

1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110540995) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110540995
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCC1CC(C)CN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3ccccc3Cl)C2=O)C1
InChIInChI=1S/C24H24ClN3O4/c1-15-11-16(2)13-26(12-15)22-21(17-7-9-19(10-8-17)28(31)32)23(29)27(24(22)30)14-18-5-3-4-6-20(18)25/h3-10,15-16H,11-14H2,1-2H3
InChIKeyUYFHJVSLAGDRME-UHFFFAOYSA-N
XLogP4.51
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.51
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

1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541203
1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110546264
3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541081
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-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541862
1-[(2-chlorophenyl)methyl]-3-phenyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110558963
3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541634
3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542421
1-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110548489
1-[2-(4-chlorophenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540888
4-[[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]methyl]benzenesulfonamide
CID 110559840

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110540995) is 1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CC1CC(C)CN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3ccccc3Cl)C2=O)C1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is UYFHJVSLAGDRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-15-11-16(2)13-26(12-15)22-21(17-7-9-19(10-8-17)28(31)32)23(29)27(24(22)30)14-18-5-3-4-6-20(18)25/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 453.93 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110540995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).