1-[2-(4-fluorophenoxy)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

C21H26FN3O2 — CID 55743958

IUPAC1-[2-(4-fluorophenoxy)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCCOc1ccc(F)cc1)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C21H26FN3O2/c22-19-7-9-20(10-8-19)27-14-11-23-21(26)24-15-17-5-1-2-6-18(17)16-25-12-3-4-13-25/h1-2,5-10H,3-4,11-16H2,(H2,23,24,26)
InChIKeyWKTKIJQZIIXEHB-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.30
Rot. Bonds8

About 1-[2-(4-fluorophenoxy)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

1-[2-(4-fluorophenoxy)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (PubChem CID 55743958) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
PubChem CID55743958
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name1-[2-(4-fluorophenoxy)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCCOc1ccc(F)cc1)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C21H26FN3O2/c22-19-7-9-20(10-8-19)27-14-11-23-21(26)24-15-17-5-1-2-6-18(17)16-25-12-3-4-13-25/h1-2,5-10H,3-4,11-16H2,(H2,23,24,26)
InChIKeyWKTKIJQZIIXEHB-UHFFFAOYSA-N
XLogP3.30
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(3-phenoxypropyl)urea
CID 36524900
(2R)-2-(4-fluorophenoxy)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31644449
1-[2-(4-chlorophenoxy)ethyl]-3-[(2-fluorophenyl)methyl]urea
CID 112970906
4-(4-fluorophenoxy)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]butanamide
CID 36553152
4-(4-methylphenoxy)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 31644615
1-[2-(4-chlorophenoxy)ethyl]-3-[(2-chlorophenyl)methyl]urea
CID 112970907
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 110924287
1-[2-(3,4-difluorophenoxy)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 111435092
1-[(2-chlorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 108897731
1-[2-(2-fluorophenyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 36873779
2-(4-methoxyphenoxy)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8969090
1-cyclohexyl-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 94453343

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (CID 55743958) is 1-[2-(4-fluorophenoxy)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[2-(4-fluorophenoxy)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is O=C(NCCOc1ccc(F)cc1)NCc1ccccc1CN1CCCC1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is WKTKIJQZIIXEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c22-19-7-9-20(10-8-19)27-14-11-23-21(26)24-15-17-5-1-2-6-18(17)16-25-12-3-4-13-25/h1-2,5-10H,3-4,11-16H2,(H2,23,24,26).
What are the key properties of 1-[2-(4-fluorophenoxy)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
1-[2-(4-fluorophenoxy)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 371.46 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 55743958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).