3-butyl-1-[(4-fluorophenyl)methyl]-1-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]urea

C23H26FN3O3 — CID 46111755

IUPAC3-butyl-1-[(4-fluorophenyl)methyl]-1-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]urea
SMILESCCCCNC(=O)N(Cc1ccc(F)cc1)Cc1cc(-c2cccc(OC)c2)on1
InChIInChI=1S/C23H26FN3O3/c1-3-4-12-25-23(28)27(15-17-8-10-19(24)11-9-17)16-20-14-22(30-26-20)18-6-5-7-21(13-18)29-2/h5-11,13-14H,3-4,12,15-16H2,1-2H3,(H,25,28)
InChIKeyHCSURXIFHZQJNH-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.00
Rot. Bonds9

About 3-butyl-1-[(4-fluorophenyl)methyl]-1-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]urea

3-butyl-1-[(4-fluorophenyl)methyl]-1-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]urea (PubChem CID 46111755) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-butyl-1-[(4-fluorophenyl)methyl]-1-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]urea.

Molecular Properties

Compound Name3-butyl-1-[(4-fluorophenyl)methyl]-1-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]urea
PubChem CID46111755
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name3-butyl-1-[(4-fluorophenyl)methyl]-1-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]urea
SMILESCCCCNC(=O)N(Cc1ccc(F)cc1)Cc1cc(-c2cccc(OC)c2)on1
InChIInChI=1S/C23H26FN3O3/c1-3-4-12-25-23(28)27(15-17-8-10-19(24)11-9-17)16-20-14-22(30-26-20)18-6-5-7-21(13-18)29-2/h5-11,13-14H,3-4,12,15-16H2,1-2H3,(H,25,28)
InChIKeyHCSURXIFHZQJNH-UHFFFAOYSA-N
XLogP5.00
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]acetamide
CID 16867057
1,1-diethyl-3-[2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]ethyl]urea
CID 110314830
N-benzyl-4-methoxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 51070232
N-[(4-fluorophenyl)methyl]-N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-3-methoxybenzamide
CID 51070823
N-[3-(4-fluorophenoxy)propyl]-2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]acetamide
CID 110313468
4-chloro-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-N-propylbenzamide
CID 51070492
5-(3-methoxyphenyl)-N-pentyl-1,2-oxazole-3-carboxamide
CID 110317131
1-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 42823019
N-[3-(dimethylamino)propyl]-2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]acetamide
CID 16878943
N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 51070477
N-(3-acetamidopropyl)-2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]acetamide
CID 110313759
4-butoxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16866990

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[(4-fluorophenyl)methyl]-1-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]urea?
The IUPAC name of 3-butyl-1-[(4-fluorophenyl)methyl]-1-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]urea (CID 46111755) is 3-butyl-1-[(4-fluorophenyl)methyl]-1-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]urea.
What is the SMILES notation for 3-butyl-1-[(4-fluorophenyl)methyl]-1-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]urea?
The canonical SMILES for 3-butyl-1-[(4-fluorophenyl)methyl]-1-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]urea is CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1cc(-c2cccc(OC)c2)on1.
What is the InChIKey of 3-butyl-1-[(4-fluorophenyl)methyl]-1-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]urea?
The InChIKey is HCSURXIFHZQJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-3-4-12-25-23(28)27(15-17-8-10-19(24)11-9-17)16-20-14-22(30-26-20)18-6-5-7-21(13-18)29-2/h5-11,13-14H,3-4,12,15-16H2,1-2H3,(H,25,28).
What are the key properties of 3-butyl-1-[(4-fluorophenyl)methyl]-1-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]urea?
3-butyl-1-[(4-fluorophenyl)methyl]-1-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]urea has a molecular weight of 411.48 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[(4-fluorophenyl)methyl]-1-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]urea is sourced from PubChem (CID 46111755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).