1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea

C21H28N2O2 — CID 112972756

IUPAC1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)NCCOc2cccc(C(C)(C)C)c2)cc1
InChIInChI=1S/C21H28N2O2/c1-5-16-9-11-18(12-10-16)23-20(24)22-13-14-25-19-8-6-7-17(15-19)21(2,3)4/h6-12,15H,5,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyRXUKAONWNAPTDR-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.75
Rot. Bonds6

About 1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea

1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea (PubChem CID 112972756) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea.

Molecular Properties

Compound Name1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea
PubChem CID112972756
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)NCCOc2cccc(C(C)(C)C)c2)cc1
InChIInChI=1S/C21H28N2O2/c1-5-16-9-11-18(12-10-16)23-20(24)22-13-14-25-19-8-6-7-17(15-19)21(2,3)4/h6-12,15H,5,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyRXUKAONWNAPTDR-UHFFFAOYSA-N
XLogP4.75
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
CID 112972107
1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-propan-2-yloxyphenyl)urea
CID 112972774
1-[2-(3-tert-butylphenoxy)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 112972777
1-(4-acetylphenyl)-3-[2-(3-ethylphenoxy)ethyl]urea
CID 112971952
ethyl 4-[2-(3-ethylphenoxy)ethylcarbamoylamino]benzoate
CID 112971975
1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,4-difluorophenyl)urea
CID 112972799
1-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(4-ethylphenyl)urea
CID 112976719
1-[2-(3-tert-butylphenoxy)ethyl]-3-(2-chlorophenyl)urea
CID 112972760
1-(4-ethylphenyl)-3-[2-(4-fluorophenoxy)ethyl]urea
CID 112970481
1-(4-bromophenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
CID 112972120
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
1-[4-(dimethylamino)phenyl]-3-[2-(4-ethylphenoxy)ethyl]urea
CID 112972144

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea?
The IUPAC name of 1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea (CID 112972756) is 1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea.
What is the SMILES notation for 1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea?
The canonical SMILES for 1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea is CCc1ccc(NC(=O)NCCOc2cccc(C(C)(C)C)c2)cc1.
What is the InChIKey of 1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea?
The InChIKey is RXUKAONWNAPTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-5-16-9-11-18(12-10-16)23-20(24)22-13-14-25-19-8-6-7-17(15-19)21(2,3)4/h6-12,15H,5,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea?
1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea has a molecular weight of 340.47 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea is sourced from PubChem (CID 112972756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).