1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C22H29N3O4 — CID 110541739

IUPAC1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCC(C)CC2)C1=O
InChIInChI=1S/C22H29N3O4/c1-3-4-5-6-13-24-21(26)19(17-7-9-18(10-8-17)25(28)29)20(22(24)27)23-14-11-16(2)12-15-23/h7-10,16H,3-6,11-15H2,1-2H3
InChIKeyNESAFUJDDBSPFS-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.99
Rot. Bonds8

About 1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110541739) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110541739
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCC(C)CC2)C1=O
InChIInChI=1S/C22H29N3O4/c1-3-4-5-6-13-24-21(26)19(17-7-9-18(10-8-17)25(28)29)20(22(24)27)23-14-11-16(2)12-15-23/h7-10,16H,3-6,11-15H2,1-2H3
InChIKeyNESAFUJDDBSPFS-UHFFFAOYSA-N
XLogP3.99
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione
CID 110541900
1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110541738
3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541237
3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110541600
3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110548769
3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585117
1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110572931
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110541601
1-butyl-3-(3,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110564063
3-(3,5-dimethylpiperidin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541862
3-(4-methylpiperidin-1-yl)-1-pentyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552830
3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541886

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110541739) is 1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CCCCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCC(C)CC2)C1=O.
What is the InChIKey of 1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is NESAFUJDDBSPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-3-4-5-6-13-24-21(26)19(17-7-9-18(10-8-17)25(28)29)20(22(24)27)23-14-11-16(2)12-15-23/h7-10,16H,3-6,11-15H2,1-2H3.
What are the key properties of 1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 399.49 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).