1-[(3-bromophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea

C15H13BrCl2N2O2 — CID 108881160

IUPAC1-[(3-bromophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea
SMILESO=C(NCOc1ccc(Cl)cc1Cl)NCc1cccc(Br)c1
InChIInChI=1S/C15H13BrCl2N2O2/c16-11-3-1-2-10(6-11)8-19-15(21)20-9-22-14-5-4-12(17)7-13(14)18/h1-7H,8-9H2,(H2,19,20,21)
InChIKeyQPNHANSYEYJXFD-UHFFFAOYSA-N
MW404.09 g/mol
LogP4.59
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea

1-[(3-bromophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea (PubChem CID 108881160) has the molecular formula C15H13BrCl2N2O2 and a molecular weight of 404.09 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea
PubChem CID108881160
Molecular FormulaC15H13BrCl2N2O2
Molecular Weight404.09 g/mol
Exact Mass401.95
IUPAC Name1-[(3-bromophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea
SMILESO=C(NCOc1ccc(Cl)cc1Cl)NCc1cccc(Br)c1
InChIInChI=1S/C15H13BrCl2N2O2/c16-11-3-1-2-10(6-11)8-19-15(21)20-9-22-14-5-4-12(17)7-13(14)18/h1-7H,8-9H2,(H2,19,20,21)
InChIKeyQPNHANSYEYJXFD-UHFFFAOYSA-N
XLogP4.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.09
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108880889
1-[(2,4-dichlorophenoxy)methyl]-3-ethylurea
CID 108880980
1-[(2,4-dichlorophenoxy)methyl]-3-[(2-methylphenyl)methyl]urea
CID 108881154
1-[(3-bromophenyl)methyl]-3-(3-chlorophenyl)urea
CID 60969136
1-[(2,4-dichlorophenoxy)methyl]-3-(2-hydroxypropyl)urea
CID 108880979
1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108880884
1-[(2,4-dichlorophenoxy)methyl]-3-(2-hydroxyphenyl)urea
CID 108880931
1-[(2,4-dichlorophenoxy)methyl]-3-(2,6-dimethylphenyl)urea
CID 108881118
3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid
CID 108880826
2-[(3-bromophenyl)methylcarbamoylamino]acetic acid
CID 16781261
ethyl 2-[(2,4-dichlorophenoxy)methylcarbamoylamino]acetate
CID 108881148
1-[(2,4-dichlorophenoxy)methyl]-3-(3-hydroxyphenyl)urea
CID 108880828

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea (CID 108881160) is 1-[(3-bromophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea is O=C(NCOc1ccc(Cl)cc1Cl)NCc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea?
The InChIKey is QPNHANSYEYJXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2N2O2/c16-11-3-1-2-10(6-11)8-19-15(21)20-9-22-14-5-4-12(17)7-13(14)18/h1-7H,8-9H2,(H2,19,20,21).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea?
1-[(3-bromophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea has a molecular weight of 404.09 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea is sourced from PubChem (CID 108881160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).