1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea

C16H16BrClN2O2 — CID 112976900

IUPAC1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
SMILESCc1ccc(Cl)c(OCCNC(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C16H16BrClN2O2/c1-11-2-7-14(18)15(10-11)22-9-8-19-16(21)20-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3,(H2,19,20,21)
InChIKeyZGOSEIIBXFENSJ-UHFFFAOYSA-N
MW383.67 g/mol
LogP4.61
Rot. Bonds5

About 1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea

1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea (PubChem CID 112976900) has the molecular formula C16H16BrClN2O2 and a molecular weight of 383.67 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
PubChem CID112976900
Molecular FormulaC16H16BrClN2O2
Molecular Weight383.67 g/mol
Exact Mass382.01
IUPAC Name1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
SMILESCc1ccc(Cl)c(OCCNC(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C16H16BrClN2O2/c1-11-2-7-14(18)15(10-11)22-9-8-19-16(21)20-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3,(H2,19,20,21)
InChIKeyZGOSEIIBXFENSJ-UHFFFAOYSA-N
XLogP4.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.67
LogP ≤ 54.61
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-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
CID 112976901
1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-[4-(dimethylamino)phenyl]urea
CID 112976924
ethyl 4-[2-(2-chloro-5-methylphenoxy)ethylcarbamoylamino]benzoate
CID 112976938
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea
CID 108882287
1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea
CID 112977212
1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973699
1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea
CID 112976946
1-[2-(2-chlorophenoxy)ethyl]-3-(3-methylphenyl)urea
CID 112970623
2-(2-chloro-5-methylphenoxy)ethylurea
CID 82081437
4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid
CID 108882294
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108882546
1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea
CID 112973594

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea (CID 112976900) is 1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea is Cc1ccc(Cl)c(OCCNC(=O)Nc2ccc(Br)cc2)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea?
The InChIKey is ZGOSEIIBXFENSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2O2/c1-11-2-7-14(18)15(10-11)22-9-8-19-16(21)20-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3,(H2,19,20,21).
What are the key properties of 1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea?
1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea has a molecular weight of 383.67 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea is sourced from PubChem (CID 112976900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).