1-[(2-methylphenyl)methyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea

C20H20N4O5 — CID 108890382

About 1-[(2-methylphenyl)methyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea

1-[(2-methylphenyl)methyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (PubChem CID 108890382) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-[(2-methylphenyl)methyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
• PubChem CID: 108890382
• Molecular Formula: C20H20N4O5
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.14
• IUPAC Name: 1-[(2-methylphenyl)methyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
• SMILES: Cc1ccccc1CNC(=O)NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
• InChI: InChI=1S/C20H20N4O5/c1-13-5-2-3-6-14(13)12-22-20(27)21-9-4-10-23-18(25)16-8-7-15(24(28)29)11-17(16)19(23)26/h2-3,5-8,11H,4,9-10,12H2,1H3,(H2,21,22,27)
• InChIKey: OCLWQOPQJOCVIE-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 121.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.40
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-methylphenyl)methyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?

The IUPAC name of 1-[(2-methylphenyl)methyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (CID 108890382) is 1-[(2-methylphenyl)methyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.

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

The canonical SMILES for 1-[(2-methylphenyl)methyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is Cc1ccccc1CNC(=O)NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.

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

The InChIKey is OCLWQOPQJOCVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-13-5-2-3-6-14(13)12-22-20(27)21-9-4-10-23-18(25)16-8-7-15(24(28)29)11-17(16)19(23)26/h2-3,5-8,11H,4,9-10,12H2,1H3,(H2,21,22,27).

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

1-[(2-methylphenyl)methyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea has a molecular weight of 396.40 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-methylphenyl)methyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is sourced from PubChem (CID 108890382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).