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

C23H31FN4O2 — CID 39977337

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
SMILESCOc1ccc(N2CCN(CCCNC(=O)NCCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H31FN4O2/c1-30-22-9-7-21(8-10-22)28-17-15-27(16-18-28)14-2-12-25-23(29)26-13-11-19-3-5-20(24)6-4-19/h3-10H,2,11-18H2,1H3,(H2,25,26,29)
InChIKeyXVUHWUQGRQUGIV-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.89
Rot. Bonds9

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

1-[2-(4-fluorophenyl)ethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea (PubChem CID 39977337) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
PubChem CID39977337
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
SMILESCOc1ccc(N2CCN(CCCNC(=O)NCCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H31FN4O2/c1-30-22-9-7-21(8-10-22)28-17-15-27(16-18-28)14-2-12-25-23(29)26-13-11-19-3-5-20(24)6-4-19/h3-10H,2,11-18H2,1H3,(H2,25,26,29)
InChIKeyXVUHWUQGRQUGIV-UHFFFAOYSA-N
XLogP2.89
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methoxyphenyl)propanamide
CID 42224826
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 109025749
1-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 15527072
2-(4-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]acetamide
CID 42266374
3,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 31568208
3-(4-methoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 42224410
N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N-methyloxamide
CID 42390380
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 42266721
N-[2-(4-fluorophenyl)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 109024942
N-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 109025748
3-(4-methoxyphenyl)-N-[3-[4-[3-[3-(4-methoxyphenyl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide
CID 4085805
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 53370738

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea (CID 39977337) is 1-[2-(4-fluorophenyl)ethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea is COc1ccc(N2CCN(CCCNC(=O)NCCc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea?
The InChIKey is XVUHWUQGRQUGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-30-22-9-7-21(8-10-22)28-17-15-27(16-18-28)14-2-12-25-23(29)26-13-11-19-3-5-20(24)6-4-19/h3-10H,2,11-18H2,1H3,(H2,25,26,29).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea?
1-[2-(4-fluorophenyl)ethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea has a molecular weight of 414.53 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea is sourced from PubChem (CID 39977337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).