3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione

C25H28N4O4 — CID 110585117

IUPAC3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(Nc2ccc(N3CCC(C)CC3)cc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C25H28N4O4/c1-3-14-28-24(30)22(18-4-8-21(9-5-18)29(32)33)23(25(28)31)26-19-6-10-20(11-7-19)27-15-12-17(2)13-16-27/h4-11,17,26H,3,12-16H2,1-2H3
InChIKeyBIJUGLWZLOLAGM-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.43
Rot. Bonds7

About 3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione

3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione (PubChem CID 110585117) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
PubChem CID110585117
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(Nc2ccc(N3CCC(C)CC3)cc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C25H28N4O4/c1-3-14-28-24(30)22(18-4-8-21(9-5-18)29(32)33)23(25(28)31)26-19-6-10-20(11-7-19)27-15-12-17(2)13-16-27/h4-11,17,26H,3,12-16H2,1-2H3
InChIKeyBIJUGLWZLOLAGM-UHFFFAOYSA-N
XLogP4.43
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585136
3-[4-(4-methylpiperidin-1-yl)anilino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590796
1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541739
1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione
CID 110600616
3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110593054
3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione
CID 110587753
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585382
3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
CID 110599265
3-chloro-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110580664
1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110585754
3-(4-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110585230
3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110541600

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione (CID 110585117) is 3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione is CCCN1C(=O)C(Nc2ccc(N3CCC(C)CC3)cc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione?
The InChIKey is BIJUGLWZLOLAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-3-14-28-24(30)22(18-4-8-21(9-5-18)29(32)33)23(25(28)31)26-19-6-10-20(11-7-19)27-15-12-17(2)13-16-27/h4-11,17,26H,3,12-16H2,1-2H3.
What are the key properties of 3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione?
3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione has a molecular weight of 448.52 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 110585117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).