1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(2-chloroethoxy)naphthalen-1-yl]urea

C20H22ClN3O3 — CID 59380902

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(2-chloroethoxy)naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCCCl)c3ccccc23)no1
InChIInChI=1S/C20H22ClN3O3/c1-20(2,3)17-12-18(24-27-17)23-19(25)22-15-8-9-16(26-11-10-21)14-7-5-4-6-13(14)15/h4-9,12H,10-11H2,1-3H3,(H2,22,23,24,25)
InChIKeyPWYBJHLCRBAULM-UHFFFAOYSA-N
MW387.87 g/mol
LogP5.39
Rot. Bonds5

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(2-chloroethoxy)naphthalen-1-yl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(2-chloroethoxy)naphthalen-1-yl]urea (PubChem CID 59380902) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(2-chloroethoxy)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(2-chloroethoxy)naphthalen-1-yl]urea
PubChem CID59380902
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(2-chloroethoxy)naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCCCl)c3ccccc23)no1
InChIInChI=1S/C20H22ClN3O3/c1-20(2,3)17-12-18(24-27-17)23-19(25)22-15-8-9-16(26-11-10-21)14-7-5-4-6-13(14)15/h4-9,12H,10-11H2,1-3H3,(H2,22,23,24,25)
InChIKeyPWYBJHLCRBAULM-UHFFFAOYSA-N
XLogP5.39
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.87
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2,3-dimethyl-4-phenoxyphenyl)urea
CID 44565773
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-fluorophenyl)urea
CID 17380662
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-phenylurea
CID 2813558
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 978007
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2,3-dimethylphenyl)urea
CID 17378544
1-(4-bromo-2-methylphenyl)-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 108812421
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(2-methoxyphenyl)acetamide
CID 17087461
1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[4-[2-(oxan-4-yl)ethoxy]naphthalen-1-yl]urea
CID 18628985
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(2-methylphenyl)methyl]urea
CID 108812444
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-hydroxy-5-methylphenyl)urea
CID 108812308
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(2-methylphenyl)ethyl]urea
CID 108812450
tert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine
CID 157060860

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(2-chloroethoxy)naphthalen-1-yl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(2-chloroethoxy)naphthalen-1-yl]urea (CID 59380902) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(2-chloroethoxy)naphthalen-1-yl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(2-chloroethoxy)naphthalen-1-yl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(2-chloroethoxy)naphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCCl)c3ccccc23)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(2-chloroethoxy)naphthalen-1-yl]urea?
The InChIKey is PWYBJHLCRBAULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-20(2,3)17-12-18(24-27-17)23-19(25)22-15-8-9-16(26-11-10-21)14-7-5-4-6-13(14)15/h4-9,12H,10-11H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(2-chloroethoxy)naphthalen-1-yl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(2-chloroethoxy)naphthalen-1-yl]urea has a molecular weight of 387.87 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(2-chloroethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 59380902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).