1-[3-(difluoromethoxy)phenyl]-3-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]urea

C18H22F2N4O4 — CID 47039464

About 1-[3-(difluoromethoxy)phenyl]-3-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]urea

1-[3-(difluoromethoxy)phenyl]-3-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]urea (PubChem CID 47039464) has the molecular formula C18H22F2N4O4 and a molecular weight of 396.39 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-3-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-[3-(difluoromethoxy)phenyl]-3-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]urea
• PubChem CID: 47039464
• Molecular Formula: C18H22F2N4O4
• Molecular Weight: 396.39 g/mol
• Exact Mass: 396.16
• IUPAC Name: 1-[3-(difluoromethoxy)phenyl]-3-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]urea
• SMILES: O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(OC(F)F)c1
• InChI: InChI=1S/C18H22F2N4O4/c19-15(20)28-13-6-3-5-12(11-13)22-16(26)21-9-4-10-24-14(25)18(23-17(24)27)7-1-2-8-18/h3,5-6,11,15H,1-2,4,7-10H2,(H,23,27)(H2,21,22,26)
• InChIKey: AYCKPCLMUJSXAP-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.39
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]urea?

The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]urea (CID 47039464) is 1-[3-(difluoromethoxy)phenyl]-3-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]urea.

What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-3-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]urea?

The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-3-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]urea is O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(OC(F)F)c1.

What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-3-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]urea?

The InChIKey is AYCKPCLMUJSXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O4/c19-15(20)28-13-6-3-5-12(11-13)22-16(26)21-9-4-10-24-14(25)18(23-17(24)27)7-1-2-8-18/h3,5-6,11,15H,1-2,4,7-10H2,(H,23,27)(H2,21,22,26).

What are the key properties of 1-[3-(difluoromethoxy)phenyl]-3-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]urea?

1-[3-(difluoromethoxy)phenyl]-3-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]urea has a molecular weight of 396.39 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(difluoromethoxy)phenyl]-3-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]urea is sourced from PubChem (CID 47039464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).