1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea

C24H25ClN4O4 — CID 135326104

About 1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea

1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea (PubChem CID 135326104) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea
• PubChem CID: 135326104
• Molecular Formula: C24H25ClN4O4
• Molecular Weight: 468.94 g/mol
• Exact Mass: 468.16
• IUPAC Name: 1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea
• SMILES: Cc1ccc(NC(=O)NCCc2ccc3c(c2)CN(C2CCCC(=O)NC2=O)C3=O)cc1Cl
• InChI: InChI=1S/C24H25ClN4O4/c1-14-5-7-17(12-19(14)25)27-24(33)26-10-9-15-6-8-18-16(11-15)13-29(23(18)32)20-3-2-4-21(30)28-22(20)31/h5-8,11-12,20H,2-4,9-10,13H2,1H3,(H2,26,27,33)(H,28,30,31)
• InChIKey: OYTKLSFPTQWXBY-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.94
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea?

The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea (CID 135326104) is 1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea.

What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea?

The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea is Cc1ccc(NC(=O)NCCc2ccc3c(c2)CN(C2CCCC(=O)NC2=O)C3=O)cc1Cl.

What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea?

The InChIKey is OYTKLSFPTQWXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-14-5-7-17(12-19(14)25)27-24(33)26-10-9-15-6-8-18-16(11-15)13-29(23(18)32)20-3-2-4-21(30)28-22(20)31/h5-8,11-12,20H,2-4,9-10,13H2,1H3,(H2,26,27,33)(H,28,30,31).

What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea?

1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea has a molecular weight of 468.94 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea is sourced from PubChem (CID 135326104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).