1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea

C21H28N2O2 — CID 112972107

IUPAC1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
SMILESCCc1ccc(OCCNC(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H28N2O2/c1-5-16-6-12-19(13-7-16)25-15-14-22-20(24)23-18-10-8-17(9-11-18)21(2,3)4/h6-13H,5,14-15H2,1-4H3,(H2,22,23,24)
InChIKeyMLFPRHIUAQGOMX-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.75
Rot. Bonds6

About 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea

1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea (PubChem CID 112972107) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
PubChem CID112972107
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
SMILESCCc1ccc(OCCNC(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H28N2O2/c1-5-16-6-12-19(13-7-16)25-15-14-22-20(24)23-18-10-8-17(9-11-18)21(2,3)4/h6-13H,5,14-15H2,1-4H3,(H2,22,23,24)
InChIKeyMLFPRHIUAQGOMX-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-bromophenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
CID 112972120
1-(4-ethylphenyl)-3-[2-(4-fluorophenoxy)ethyl]urea
CID 112970481
1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea
CID 112972756
1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea
CID 112972931
1-[4-(dimethylamino)phenyl]-3-[2-(4-ethylphenoxy)ethyl]urea
CID 112972144
1-(4-tert-butylphenyl)-3-(4-ethylphenyl)urea
CID 58441349
1-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(4-ethylphenyl)urea
CID 112976719
N-[4-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]phenyl]acetamide
CID 112973214
1-[3-(4-tert-butylphenoxy)propyl]-3-naphthalen-2-ylurea
CID 108882865
1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 112972923
1-(4-tert-butylphenyl)-3-(4-ethoxyphenyl)urea
CID 108874354
1-[3-(4-tert-butylphenoxy)propyl]-3-(3,5-dichlorophenyl)urea
CID 108882902

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea (CID 112972107) is 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea is CCc1ccc(OCCNC(=O)Nc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea?
The InChIKey is MLFPRHIUAQGOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-5-16-6-12-19(13-7-16)25-15-14-22-20(24)23-18-10-8-17(9-11-18)21(2,3)4/h6-13H,5,14-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea?
1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]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-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea is sourced from PubChem (CID 112972107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).