3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea

C17H18BrClN2O3 — CID 108882493

IUPAC3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea
SMILESCN(C(=O)NCCCOc1ccc(Br)cc1Cl)c1ccc(O)cc1
InChIInChI=1S/C17H18BrClN2O3/c1-21(13-4-6-14(22)7-5-13)17(23)20-9-2-10-24-16-8-3-12(18)11-15(16)19/h3-8,11,22H,2,9-10H2,1H3,(H,20,23)
InChIKeyUYPCHHVHMIWAPP-UHFFFAOYSA-N
MW413.70 g/mol
LogP4.42
Rot. Bonds6

About 3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea

3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea (PubChem CID 108882493) has the molecular formula C17H18BrClN2O3 and a molecular weight of 413.70 g/mol. Its IUPAC name is 3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea.

Molecular Properties

Compound Name3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea
PubChem CID108882493
Molecular FormulaC17H18BrClN2O3
Molecular Weight413.70 g/mol
Exact Mass412.02
IUPAC Name3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea
SMILESCN(C(=O)NCCCOc1ccc(Br)cc1Cl)c1ccc(O)cc1
InChIInChI=1S/C17H18BrClN2O3/c1-21(13-4-6-14(22)7-5-13)17(23)20-9-2-10-24-16-8-3-12(18)11-15(16)19/h3-8,11,22H,2,9-10H2,1H3,(H,20,23)
InChIKeyUYPCHHVHMIWAPP-UHFFFAOYSA-N
XLogP4.42
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.70
LogP ≤ 54.42
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

1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea
CID 108882470
3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 108882335
N-[2-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]ethyl]acetamide
CID 108882534
1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea
CID 108882491
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea
CID 108882287
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
CID 108882472
N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylpiperidine-1-carboxamide
CID 108882317
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine
CID 2297485
N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid
CID 2935175
methyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate
CID 108572953
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea
CID 108882394
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea
CID 108882522

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea?
The IUPAC name of 3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea (CID 108882493) is 3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea.
What is the SMILES notation for 3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea?
The canonical SMILES for 3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea is CN(C(=O)NCCCOc1ccc(Br)cc1Cl)c1ccc(O)cc1.
What is the InChIKey of 3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea?
The InChIKey is UYPCHHVHMIWAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN2O3/c1-21(13-4-6-14(22)7-5-13)17(23)20-9-2-10-24-16-8-3-12(18)11-15(16)19/h3-8,11,22H,2,9-10H2,1H3,(H,20,23).
What are the key properties of 3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea?
3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea has a molecular weight of 413.70 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea is sourced from PubChem (CID 108882493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).