1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea

C32H46FN3O3 — CID 10347220

About 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea

1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea (PubChem CID 10347220) has the molecular formula C32H46FN3O3 and a molecular weight of 539.74 g/mol. Its IUPAC name is 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea.

Molecular Properties

• Compound Name: 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea
• PubChem CID: 10347220
• Molecular Formula: C32H46FN3O3
• Molecular Weight: 539.74 g/mol
• Exact Mass: 539.35
• IUPAC Name: 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea
• SMILES: CCCCCCCNC(=O)N(C)c1ccc(F)c(-c2ccc(CC(OCC)C(=O)N3CCC(C)CC3)cc2)c1
• InChI: InChI=1S/C32H46FN3O3/c1-5-7-8-9-10-19-34-32(38)35(4)27-15-16-29(33)28(23-27)26-13-11-25(12-14-26)22-30(39-6-2)31(37)36-20-17-24(3)18-21-36/h11-16,23-24,30H,5-10,17-22H2,1-4H3,(H,34,38)
• InChIKey: PBFDOPBGDOODII-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.74
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea?

The IUPAC name of 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea (CID 10347220) is 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea.

What is the SMILES notation for 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea?

The canonical SMILES for 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea is CCCCCCCNC(=O)N(C)c1ccc(F)c(-c2ccc(CC(OCC)C(=O)N3CCC(C)CC3)cc2)c1.

What is the InChIKey of 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea?

The InChIKey is PBFDOPBGDOODII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46FN3O3/c1-5-7-8-9-10-19-34-32(38)35(4)27-15-16-29(33)28(23-27)26-13-11-25(12-14-26)22-30(39-6-2)31(37)36-20-17-24(3)18-21-36/h11-16,23-24,30H,5-10,17-22H2,1-4H3,(H,34,38).

What are the key properties of 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea?

1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea has a molecular weight of 539.74 g/mol, XLogP of 6.82, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea is sourced from PubChem (CID 10347220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).