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

C16H15BrCl2N2O2 — CID 108882394

IUPAC1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea
SMILESO=C(NCCCOc1ccc(Br)cc1Cl)Nc1cccc(Cl)c1
InChIInChI=1S/C16H15BrCl2N2O2/c17-11-5-6-15(14(19)9-11)23-8-2-7-20-16(22)21-13-4-1-3-12(18)10-13/h1,3-6,9-10H,2,7-8H2,(H2,20,21,22)
InChIKeyIJUKXMDNUYRBBB-UHFFFAOYSA-N
MW418.12 g/mol
LogP5.35
Rot. Bonds6

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

1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea (PubChem CID 108882394) has the molecular formula C16H15BrCl2N2O2 and a molecular weight of 418.12 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea
PubChem CID108882394
Molecular FormulaC16H15BrCl2N2O2
Molecular Weight418.12 g/mol
Exact Mass415.97
IUPAC Name1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea
SMILESO=C(NCCCOc1ccc(Br)cc1Cl)Nc1cccc(Cl)c1
InChIInChI=1S/C16H15BrCl2N2O2/c17-11-5-6-15(14(19)9-11)23-8-2-7-20-16(22)21-13-4-1-3-12(18)10-13/h1,3-6,9-10H,2,7-8H2,(H2,20,21,22)
InChIKeyIJUKXMDNUYRBBB-UHFFFAOYSA-N
XLogP5.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.12
LogP ≤ 55.35
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-(2-chloro-4-fluorophenoxy)ethyl]-3-(3-chlorophenyl)urea
CID 112977061
4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid
CID 108882294
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea
CID 108882287
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-pyridin-2-ylurea
CID 108882467
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea
CID 108882470
1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883801
N-[2-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]ethyl]acetamide
CID 108882534
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea
CID 108882485
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-methyl-2-pyridinyl)urea
CID 108882569
1-[2-(2-chlorophenoxy)ethyl]-3-(3-methylphenyl)urea
CID 112970623
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
CID 108882472
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea (CID 108882394) is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea is O=C(NCCCOc1ccc(Br)cc1Cl)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea?
The InChIKey is IJUKXMDNUYRBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2N2O2/c17-11-5-6-15(14(19)9-11)23-8-2-7-20-16(22)21-13-4-1-3-12(18)10-13/h1,3-6,9-10H,2,7-8H2,(H2,20,21,22).
What are the key properties of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea?
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea has a molecular weight of 418.12 g/mol, XLogP of 5.35, 6 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-(3-chlorophenyl)urea is sourced from PubChem (CID 108882394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).