1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea

C22H28N6O9 — CID 21205277

About 1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea

1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea (PubChem CID 21205277) has the molecular formula C22H28N6O9 and a molecular weight of 520.50 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea.

Molecular Properties

• Compound Name: 1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea
• PubChem CID: 21205277
• Molecular Formula: C22H28N6O9
• Molecular Weight: 520.50 g/mol
• Exact Mass: 520.19
• IUPAC Name: 1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea
• SMILES: O=C(NCCOCCOCCOCCNC(=O)Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H28N6O9/c29-21(25-17-1-5-19(6-2-17)27(31)32)23-9-11-35-13-15-37-16-14-36-12-10-24-22(30)26-18-3-7-20(8-4-18)28(33)34/h1-8H,9-16H2,(H2,23,25,29)(H2,24,26,30)
• InChIKey: YXEOKYFHQOTQQK-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 196.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.50
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea?

The IUPAC name of 1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea (CID 21205277) is 1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea.

What is the SMILES notation for 1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea?

The canonical SMILES for 1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea is O=C(NCCOCCOCCOCCNC(=O)Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea?

The InChIKey is YXEOKYFHQOTQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O9/c29-21(25-17-1-5-19(6-2-17)27(31)32)23-9-11-35-13-15-37-16-14-36-12-10-24-22(30)26-18-3-7-20(8-4-18)28(33)34/h1-8H,9-16H2,(H2,23,25,29)(H2,24,26,30).

What are the key properties of 1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea?

1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea has a molecular weight of 520.50 g/mol, XLogP of 2.50, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea is sourced from PubChem (CID 21205277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).