1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,5-dimethoxyphenyl)urea

C21H28N2O4 — CID 112972775

IUPAC1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,5-dimethoxyphenyl)urea
SMILESCOc1ccc(OC)c(NC(=O)NCCOc2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C21H28N2O4/c1-21(2,3)15-7-6-8-17(13-15)27-12-11-22-20(24)23-18-14-16(25-4)9-10-19(18)26-5/h6-10,13-14H,11-12H2,1-5H3,(H2,22,23,24)
InChIKeyPDGDNYIGMXEEAI-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.20
Rot. Bonds7

About 1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,5-dimethoxyphenyl)urea

1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,5-dimethoxyphenyl)urea (PubChem CID 112972775) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,5-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,5-dimethoxyphenyl)urea
PubChem CID112972775
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,5-dimethoxyphenyl)urea
SMILESCOc1ccc(OC)c(NC(=O)NCCOc2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C21H28N2O4/c1-21(2,3)15-7-6-8-17(13-15)27-12-11-22-20(24)23-18-14-16(25-4)9-10-19(18)26-5/h6-10,13-14H,11-12H2,1-5H3,(H2,22,23,24)
InChIKeyPDGDNYIGMXEEAI-UHFFFAOYSA-N
XLogP4.20
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-tert-butylphenoxy)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 112972777
1-(2,5-dimethoxyphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 17171312
1-[2-(3-tert-butylphenoxy)ethyl]-3-(2-chlorophenyl)urea
CID 112972760
1-(2,5-dimethoxyphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]urea
CID 112974940
1-(2,5-dimethoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]urea
CID 23880823
1-[2-(3-bromophenoxy)ethyl]-3-(2-methoxy-5-methylphenyl)urea
CID 112971232
1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,4-difluorophenyl)urea
CID 112972799
1-(5-chloro-2-methoxyphenyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 112969963
1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-propan-2-yloxyphenyl)urea
CID 112972774
1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea
CID 112972756
1-(2,4-dimethoxyphenyl)-3-(3-phenoxypropyl)urea
CID 108883150
1-(2-chlorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971568

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,5-dimethoxyphenyl)urea?
The IUPAC name of 1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,5-dimethoxyphenyl)urea (CID 112972775) is 1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,5-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,5-dimethoxyphenyl)urea?
The canonical SMILES for 1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,5-dimethoxyphenyl)urea is COc1ccc(OC)c(NC(=O)NCCOc2cccc(C(C)(C)C)c2)c1.
What is the InChIKey of 1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,5-dimethoxyphenyl)urea?
The InChIKey is PDGDNYIGMXEEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-21(2,3)15-7-6-8-17(13-15)27-12-11-22-20(24)23-18-14-16(25-4)9-10-19(18)26-5/h6-10,13-14H,11-12H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,5-dimethoxyphenyl)urea?
1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,5-dimethoxyphenyl)urea has a molecular weight of 372.47 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,5-dimethoxyphenyl)urea is sourced from PubChem (CID 112972775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).