1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea

C19H22BrClN2O2 — CID 108882287

IUPAC1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)NCCCOc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C19H22BrClN2O2/c1-13(2)14-4-7-16(8-5-14)23-19(24)22-10-3-11-25-18-9-6-15(20)12-17(18)21/h4-9,12-13H,3,10-11H2,1-2H3,(H2,22,23,24)
InChIKeyXERRMFUFNQAXNL-UHFFFAOYSA-N
MW425.75 g/mol
LogP5.82
Rot. Bonds7

About 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea

1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 108882287) has the molecular formula C19H22BrClN2O2 and a molecular weight of 425.75 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea
PubChem CID108882287
Molecular FormulaC19H22BrClN2O2
Molecular Weight425.75 g/mol
Exact Mass424.06
IUPAC Name1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)NCCCOc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C19H22BrClN2O2/c1-13(2)14-4-7-16(8-5-14)23-19(24)22-10-3-11-25-18-9-6-15(20)12-17(18)21/h4-9,12-13H,3,10-11H2,1-2H3,(H2,22,23,24)
InChIKeyXERRMFUFNQAXNL-UHFFFAOYSA-N
XLogP5.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.75
LogP ≤ 55.82
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

4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid
CID 108882294
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea
CID 108882394
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea
CID 108882470
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea
CID 108882485
N-[2-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]ethyl]acetamide
CID 108882534
1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
CID 112976900
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
CID 108882472
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-pyridin-2-ylurea
CID 108882467
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108882363
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-methyl-2-pyridinyl)urea
CID 108882569
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108882546
1-[2-(4-methoxyphenoxy)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 108990560

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea (CID 108882287) is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)NCCCOc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is XERRMFUFNQAXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrClN2O2/c1-13(2)14-4-7-16(8-5-14)23-19(24)22-10-3-11-25-18-9-6-15(20)12-17(18)21/h4-9,12-13H,3,10-11H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea?
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 425.75 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 108882287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).