1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea

C23H22BrClN2O2 — CID 108882491

IUPAC1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea
SMILESO=C(NCCCOc1ccc(Br)cc1Cl)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H22BrClN2O2/c24-19-12-13-22(21(25)16-19)29-15-7-14-26-23(28)27(20-10-5-2-6-11-20)17-18-8-3-1-4-9-18/h1-6,8-13,16H,7,14-15,17H2,(H,26,28)
InChIKeyLBONAVQYNYABDM-UHFFFAOYSA-N
MW473.80 g/mol
LogP6.29
Rot. Bonds8

About 1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea

1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea (PubChem CID 108882491) has the molecular formula C23H22BrClN2O2 and a molecular weight of 473.80 g/mol. Its IUPAC name is 1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea.

Molecular Properties

Compound Name1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea
PubChem CID108882491
Molecular FormulaC23H22BrClN2O2
Molecular Weight473.80 g/mol
Exact Mass472.06
IUPAC Name1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea
SMILESO=C(NCCCOc1ccc(Br)cc1Cl)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H22BrClN2O2/c24-19-12-13-22(21(25)16-19)29-15-7-14-26-23(28)27(20-10-5-2-6-11-20)17-18-8-3-1-4-9-18/h1-6,8-13,16H,7,14-15,17H2,(H,26,28)
InChIKeyLBONAVQYNYABDM-UHFFFAOYSA-N
XLogP6.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.80
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid
CID 2935175
3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea
CID 108882493
1-benzyl-3-[2-(4-bromophenyl)ethyl]-1-phenylurea
CID 108902393
1-benzyl-3-[3-(2,6-dimethylphenoxy)propyl]-1-phenylurea
CID 108881750
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-pyridin-2-ylurea
CID 108882467
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea
CID 108882470
N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-chlorophenoxy)acetamide
CID 4667979
3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea
CID 108882037
N-[2-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]ethyl]acetamide
CID 108882534
3-[2-(2-bromophenoxy)ethyl]-1-ethyl-1-phenylurea
CID 112971088
3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 108882335
N-benzyl-2-(4-bromo-2-chlorophenoxy)acetamide
CID 2906661

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea?
The IUPAC name of 1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea (CID 108882491) is 1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea.
What is the SMILES notation for 1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea?
The canonical SMILES for 1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea is O=C(NCCCOc1ccc(Br)cc1Cl)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea?
The InChIKey is LBONAVQYNYABDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN2O2/c24-19-12-13-22(21(25)16-19)29-15-7-14-26-23(28)27(20-10-5-2-6-11-20)17-18-8-3-1-4-9-18/h1-6,8-13,16H,7,14-15,17H2,(H,26,28).
What are the key properties of 1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea?
1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea has a molecular weight of 473.80 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea is sourced from PubChem (CID 108882491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).