1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea

C17H19BrN2O2 — CID 112971202

IUPAC1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)NCCOc2cccc(Br)c2)c1
InChIInChI=1S/C17H19BrN2O2/c1-12-8-13(2)10-15(9-12)20-17(21)19-6-7-22-16-5-3-4-14(18)11-16/h3-5,8-11H,6-7H2,1-2H3,(H2,19,20,21)
InChIKeyOESVPFMLHRWPAK-UHFFFAOYSA-N
MW363.26 g/mol
LogP4.27
Rot. Bonds5

About 1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea

1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea (PubChem CID 112971202) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea
PubChem CID112971202
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)NCCOc2cccc(Br)c2)c1
InChIInChI=1S/C17H19BrN2O2/c1-12-8-13(2)10-15(9-12)20-17(21)19-6-7-22-16-5-3-4-14(18)11-16/h3-5,8-11H,6-7H2,1-2H3,(H2,19,20,21)
InChIKeyOESVPFMLHRWPAK-UHFFFAOYSA-N
XLogP4.27
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 54.27
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-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea
CID 112971224
1-[2-(3-bromophenoxy)ethyl]-3-propylurea
CID 47130861
1-[2-(3-bromophenoxy)ethyl]-3-(2-methoxy-5-methylphenyl)urea
CID 112971232
1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea
CID 112971220
1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea
CID 112971253
1-[2-(2-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea
CID 112971083
1-[2-(3-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112971155
1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea
CID 47329489
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112974037
1-[2-(3-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 38155146
1-(3,5-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 47194755

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea (CID 112971202) is 1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea is Cc1cc(C)cc(NC(=O)NCCOc2cccc(Br)c2)c1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea?
The InChIKey is OESVPFMLHRWPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-12-8-13(2)10-15(9-12)20-17(21)19-6-7-22-16-5-3-4-14(18)11-16/h3-5,8-11H,6-7H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea?
1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea has a molecular weight of 363.26 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea is sourced from PubChem (CID 112971202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).