1-(4-ethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea

C21H27FN4O2 — CID 15989668

IUPAC1-(4-ethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea
SMILESCCOc1ccc(NC(=O)NCCN2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C21H27FN4O2/c1-2-28-18-9-7-17(8-10-18)24-21(27)23-11-12-25-13-15-26(16-14-25)20-6-4-3-5-19(20)22/h3-10H,2,11-16H2,1H3,(H2,23,24,27)
InChIKeyBXMSQXRMJMGAMO-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.17
Rot. Bonds7

About 1-(4-ethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea

1-(4-ethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea (PubChem CID 15989668) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea
PubChem CID15989668
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name1-(4-ethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea
SMILESCCOc1ccc(NC(=O)NCCN2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C21H27FN4O2/c1-2-28-18-9-7-17(8-10-18)24-21(27)23-11-12-25-13-15-26(16-14-25)20-6-4-3-5-19(20)22/h3-10H,2,11-16H2,1H3,(H2,23,24,27)
InChIKeyBXMSQXRMJMGAMO-UHFFFAOYSA-N
XLogP3.17
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea (CID 15989668) is 1-(4-ethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea is CCOc1ccc(NC(=O)NCCN2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea?
The InChIKey is BXMSQXRMJMGAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-2-28-18-9-7-17(8-10-18)24-21(27)23-11-12-25-13-15-26(16-14-25)20-6-4-3-5-19(20)22/h3-10H,2,11-16H2,1H3,(H2,23,24,27).
What are the key properties of 1-(4-ethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea?
1-(4-ethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea has a molecular weight of 386.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 15989668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).