1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(4-piperidin-1-ylphenyl)urea

C23H25N5O5 — CID 108890265

About 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(4-piperidin-1-ylphenyl)urea

1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(4-piperidin-1-ylphenyl)urea (PubChem CID 108890265) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(4-piperidin-1-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(4-piperidin-1-ylphenyl)urea
• PubChem CID: 108890265
• Molecular Formula: C23H25N5O5
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.19
• IUPAC Name: 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(4-piperidin-1-ylphenyl)urea
• SMILES: O=C(NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccc(N2CCCCC2)cc1
• InChI: InChI=1S/C23H25N5O5/c29-21-19-10-9-18(28(32)33)15-20(19)22(30)27(21)14-4-11-24-23(31)25-16-5-7-17(8-6-16)26-12-2-1-3-13-26/h5-10,15H,1-4,11-14H2,(H2,24,25,31)
• InChIKey: PGHONXLBVAJAOH-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 124.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(4-piperidin-1-ylphenyl)urea?

The IUPAC name of 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(4-piperidin-1-ylphenyl)urea (CID 108890265) is 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(4-piperidin-1-ylphenyl)urea.

What is the SMILES notation for 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(4-piperidin-1-ylphenyl)urea?

The canonical SMILES for 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(4-piperidin-1-ylphenyl)urea is O=C(NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccc(N2CCCCC2)cc1.

What is the InChIKey of 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(4-piperidin-1-ylphenyl)urea?

The InChIKey is PGHONXLBVAJAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c29-21-19-10-9-18(28(32)33)15-20(19)22(30)27(21)14-4-11-24-23(31)25-16-5-7-17(8-6-16)26-12-2-1-3-13-26/h5-10,15H,1-4,11-14H2,(H2,24,25,31).

What are the key properties of 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(4-piperidin-1-ylphenyl)urea?

1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(4-piperidin-1-ylphenyl)urea has a molecular weight of 451.48 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(4-piperidin-1-ylphenyl)urea is sourced from PubChem (CID 108890265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).