3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea

C18H29BrN2O3 — CID 108882088

IUPAC3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea
SMILESCCN(CCO)C(=O)NCCCOc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C18H29BrN2O3/c1-5-21(10-11-22)17(23)20-9-6-12-24-16-8-7-14(13-15(16)19)18(2,3)4/h7-8,13,22H,5-6,9-12H2,1-4H3,(H,20,23)
InChIKeyRGUMIGZNQWTLPN-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.54
Rot. Bonds8

About 3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea

3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea (PubChem CID 108882088) has the molecular formula C18H29BrN2O3 and a molecular weight of 401.35 g/mol. Its IUPAC name is 3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea
PubChem CID108882088
Molecular FormulaC18H29BrN2O3
Molecular Weight401.35 g/mol
Exact Mass400.14
IUPAC Name3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea
SMILESCCN(CCO)C(=O)NCCCOc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C18H29BrN2O3/c1-5-21(10-11-22)17(23)20-9-6-12-24-16-8-7-14(13-15(16)19)18(2,3)4/h7-8,13,22H,5-6,9-12H2,1-4H3,(H,20,23)
InChIKeyRGUMIGZNQWTLPN-UHFFFAOYSA-N
XLogP3.54
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 108882833
3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea
CID 108882037
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea
CID 108881958
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108882258
4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide
CID 19201307
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3,5-dimethylphenyl)urea
CID 108882159
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea
CID 108882145
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-phenylethyl)urea
CID 108881954
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea
CID 108882155
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea
CID 108881939
4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide
CID 19201321
4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide
CID 108932581

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The IUPAC name of 3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea (CID 108882088) is 3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The canonical SMILES for 3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea is CCN(CCO)C(=O)NCCCOc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of 3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The InChIKey is RGUMIGZNQWTLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2O3/c1-5-21(10-11-22)17(23)20-9-6-12-24-16-8-7-14(13-15(16)19)18(2,3)4/h7-8,13,22H,5-6,9-12H2,1-4H3,(H,20,23).
What are the key properties of 3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea?
3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea has a molecular weight of 401.35 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 108882088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).