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

C21H27FN4O2 — CID 3237323

IUPAC1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H27FN4O2/c1-28-20-5-2-4-18(16-20)24-21(27)23-10-3-11-25-12-14-26(15-13-25)19-8-6-17(22)7-9-19/h2,4-9,16H,3,10-15H2,1H3,(H2,23,24,27)
InChIKeyJQTJFTYSSQMFNE-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.17
Rot. Bonds7

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

1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(3-methoxyphenyl)urea (PubChem CID 3237323) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(3-methoxyphenyl)urea
PubChem CID3237323
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H27FN4O2/c1-28-20-5-2-4-18(16-20)24-21(27)23-10-3-11-25-12-14-26(15-13-25)19-8-6-17(22)7-9-19/h2,4-9,16H,3,10-15H2,1H3,(H2,23,24,27)
InChIKeyJQTJFTYSSQMFNE-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

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxyphenyl)piperazine
CID 81430
Ucm 793
CID 24750192
1,6-Bis(4-(3-methoxyphenyl)piperazin-1-yl)hexane
CID 11568942
4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 23071856
1-(3-(3-Morpholinopropoxy)phenyl)-3-phenylurea
CID 25015710
N-[(4-methoxyphenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 9155553
N-{2-[(3-Methoxyphenyl)-phenylamino]ethyl}acetamide
CID 16656789
N-[2-(N-benzyl-3-methoxyanilino)ethyl]acetamide
CID 24750069
N-{2-[(3-Methoxyphenyl)-phenylamino]ethyl}butanamide
CID 24750071
N-[2-(3-methoxy-N-(3-methoxyphenyl)anilino)ethyl]acetamide
CID 24750077
N-[2-(4-methoxy-N-(3-methoxyphenyl)anilino)ethyl]acetamide
CID 24750188
N-{3-[(3-Methoxyphenyl)-methylamino]propyl}acetamide
CID 24750193

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(3-methoxyphenyl)urea (CID 3237323) is 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(3-methoxyphenyl)urea?
The InChIKey is JQTJFTYSSQMFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-28-20-5-2-4-18(16-20)24-21(27)23-10-3-11-25-12-14-26(15-13-25)19-8-6-17(22)7-9-19/h2,4-9,16H,3,10-15H2,1H3,(H2,23,24,27).
What are the key properties of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(3-methoxyphenyl)urea?
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(3-methoxyphenyl)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-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 3237323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).