1-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea

C17H18BrClN2O2 — CID 112971224

IUPAC1-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)NCCOc2cccc(Br)c2)c(Cl)c1
InChIInChI=1S/C17H18BrClN2O2/c1-11-8-12(2)16(15(19)9-11)21-17(22)20-6-7-23-14-5-3-4-13(18)10-14/h3-5,8-10H,6-7H2,1-2H3,(H2,20,21,22)
InChIKeyLNJCKSVRWXHCGX-UHFFFAOYSA-N
MW397.70 g/mol
LogP4.92
Rot. Bonds5

About 1-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea

1-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea (PubChem CID 112971224) has the molecular formula C17H18BrClN2O2 and a molecular weight of 397.70 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea
PubChem CID112971224
Molecular FormulaC17H18BrClN2O2
Molecular Weight397.70 g/mol
Exact Mass396.02
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)NCCOc2cccc(Br)c2)c(Cl)c1
InChIInChI=1S/C17H18BrClN2O2/c1-11-8-12(2)16(15(19)9-11)21-17(22)20-6-7-23-14-5-3-4-13(18)10-14/h3-5,8-10H,6-7H2,1-2H3,(H2,20,21,22)
InChIKeyLNJCKSVRWXHCGX-UHFFFAOYSA-N
XLogP4.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.70
LogP ≤ 54.92
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-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea
CID 108883243
1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea
CID 112971202
1-(2-chloro-4,6-dimethylphenyl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881452
1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea
CID 112971220
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea
CID 112975181
1-(2-chloro-4,6-dimethylphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883961
1-(2-chloro-4,6-dimethylphenyl)-3-(phenoxymethyl)urea
CID 108889015
1-[2-(3-bromophenoxy)ethyl]-3-propylurea
CID 47130861
1-[2-(3-bromophenoxy)ethyl]-3-(2-methoxy-5-methylphenyl)urea
CID 112971232
1-(2-chloro-4,6-dimethylphenyl)-3-[(3-methoxyphenyl)methyl]urea
CID 108898402
1-[2-(3-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112971155
1-[3-(2-chlorophenoxy)propyl]-3-(2,4,6-trimethylphenyl)urea
CID 108883413

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea (CID 112971224) is 1-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea is Cc1cc(C)c(NC(=O)NCCOc2cccc(Br)c2)c(Cl)c1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea?
The InChIKey is LNJCKSVRWXHCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN2O2/c1-11-8-12(2)16(15(19)9-11)21-17(22)20-6-7-23-14-5-3-4-13(18)10-14/h3-5,8-10H,6-7H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea?
1-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea has a molecular weight of 397.70 g/mol, XLogP of 4.92, 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-(2-chloro-4,6-dimethylphenyl)urea is sourced from PubChem (CID 112971224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).