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

C22H23N5O6 — CID 108890263

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

1-(2-morpholin-4-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (PubChem CID 108890263) has the molecular formula C22H23N5O6 and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-(2-morpholin-4-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
• PubChem CID: 108890263
• Molecular Formula: C22H23N5O6
• Molecular Weight: 453.46 g/mol
• Exact Mass: 453.16
• IUPAC Name: 1-(2-morpholin-4-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
• SMILES: O=C(NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccccc1N1CCOCC1
• InChI: InChI=1S/C22H23N5O6/c28-20-16-7-6-15(27(31)32)14-17(16)21(29)26(20)9-3-8-23-22(30)24-18-4-1-2-5-19(18)25-10-12-33-13-11-25/h1-2,4-7,14H,3,8-13H2,(H2,23,24,30)
• InChIKey: ZNCPPJRCVUEIOC-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 134.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.46
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

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

The IUPAC name of 1-(2-morpholin-4-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (CID 108890263) is 1-(2-morpholin-4-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.

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

The canonical SMILES for 1-(2-morpholin-4-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is O=C(NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccccc1N1CCOCC1.

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

The InChIKey is ZNCPPJRCVUEIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O6/c28-20-16-7-6-15(27(31)32)14-17(16)21(29)26(20)9-3-8-23-22(30)24-18-4-1-2-5-19(18)25-10-12-33-13-11-25/h1-2,4-7,14H,3,8-13H2,(H2,23,24,30).

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

1-(2-morpholin-4-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea has a molecular weight of 453.46 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-morpholin-4-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is sourced from PubChem (CID 108890263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).