1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea

C26H26ClFN4O3 — CID 18574718

About 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea

1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea (PubChem CID 18574718) has the molecular formula C26H26ClFN4O3 and a molecular weight of 496.97 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea
• PubChem CID: 18574718
• Molecular Formula: C26H26ClFN4O3
• Molecular Weight: 496.97 g/mol
• Exact Mass: 496.17
• IUPAC Name: 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea
• SMILES: O=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)Nc1cccc(Cl)c1
• InChI: InChI=1S/C26H26ClFN4O3/c27-19-4-3-5-20(15-19)30-26(33)29-16-23(18-8-9-24-25(14-18)35-17-34-24)32-12-10-31(11-13-32)22-7-2-1-6-21(22)28/h1-9,14-15,23H,10-13,16-17H2,(H2,29,30,33)
• InChIKey: KHNGJKPJIOZIDO-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.97
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea?

The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea (CID 18574718) is 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea.

What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea?

The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea is O=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)Nc1cccc(Cl)c1.

What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea?

The InChIKey is KHNGJKPJIOZIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O3/c27-19-4-3-5-20(15-19)30-26(33)29-16-23(18-8-9-24-25(14-18)35-17-34-24)32-12-10-31(11-13-32)22-7-2-1-6-21(22)28/h1-9,14-15,23H,10-13,16-17H2,(H2,29,30,33).

What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea?

1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea has a molecular weight of 496.97 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 18574718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).