1-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-3-methylurea

C₁₅H₂₁FN₄O₂ — CID 86859369

About 1-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-3-methylurea

1-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-3-methylurea (PubChem CID 86859369) has the molecular formula C₁₅H₂₁FN₄O₂ and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-3-methylurea.

Molecular Properties

• Compound Name: 1-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-3-methylurea
• PubChem CID: 86859369
• Molecular Formula: C₁₅H₂₁FN₄O₂
• Molecular Weight: 308.36 g/mol
• Exact Mass: 308.16
• IUPAC Name: 1-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-3-methylurea
• SMILES: CNC(=O)NNC(=O)C1CCCN(Cc2cccc(F)c2)C1
• InChI: InChI=1S/C15H21FN4O2/c1-17-15(22)19-18-14(21)12-5-3-7-20(10-12)9-11-4-2-6-13(16)8-11/h2,4,6,8,12H,3,5,7,9-10H2,1H3,(H,18,21)(H2,17,19,22)
• InChIKey: FULURKRQLBUAOE-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.36
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-3-methylurea?

The IUPAC name of 1-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-3-methylurea (CID 86859369) is 1-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-3-methylurea.

What is the SMILES notation for 1-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-3-methylurea?

The canonical SMILES for 1-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-3-methylurea is CNC(=O)NNC(=O)C1CCCN(Cc2cccc(F)c2)C1.

What is the InChIKey of 1-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-3-methylurea?

The InChIKey is FULURKRQLBUAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O2/c1-17-15(22)19-18-14(21)12-5-3-7-20(10-12)9-11-4-2-6-13(16)8-11/h2,4,6,8,12H,3,5,7,9-10H2,1H3,(H,18,21)(H2,17,19,22).

What are the key properties of 1-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-3-methylurea?

1-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-3-methylurea has a molecular weight of 308.36 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-3-methylurea is sourced from PubChem (CID 86859369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86859369 — identifiers, structure, computed properties (public domain)

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