1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C24H25N3O4 — CID 110541203

IUPAC1-benzyl-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(Cc3ccccc3)C2=O)C1
InChIInChI=1S/C24H25N3O4/c1-16-12-17(2)14-25(13-16)22-21(19-8-10-20(11-9-19)27(30)31)23(28)26(24(22)29)15-18-6-4-3-5-7-18/h3-11,16-17H,12-15H2,1-2H3
InChIKeyPAJVUBYHKISURD-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.85
Rot. Bonds5

About 1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110541203) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110541203
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name1-benzyl-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(Cc3ccccc3)C2=O)C1
InChIInChI=1S/C24H25N3O4/c1-16-12-17(2)14-25(13-16)22-21(19-8-10-20(11-9-19)27(30)31)23(28)26(24(22)29)15-18-6-4-3-5-7-18/h3-11,16-17H,12-15H2,1-2H3
InChIKeyPAJVUBYHKISURD-UHFFFAOYSA-N
XLogP3.85
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.85
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-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540995
3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541081
1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541206
4-[[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]methyl]benzenesulfonamide
CID 110559840
3-(3,5-dimethylpiperidin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541862
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-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558897
1-benzyl-3-(4-chlorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110569484
3-(3,5-dimethylpiperidin-1-yl)-4-phenyl-1-propylpyrrole-2,5-dione
CID 110559373
3-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110541779
3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542421
1-[2-(4-chlorophenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540888

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110541203) is 1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-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(Cc3ccccc3)C2=O)C1.
What is the InChIKey of 1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is PAJVUBYHKISURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-16-12-17(2)14-25(13-16)22-21(19-8-10-20(11-9-19)27(30)31)23(28)26(24(22)29)15-18-6-4-3-5-7-18/h3-11,16-17H,12-15H2,1-2H3.
What are the key properties of 1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 419.48 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).