1-(4-bromo-3-methylphenyl)-1-(2-chloroethyl)-3-[(3-fluorophenyl)methyl]urea;1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one

C34H33Br2ClF2N4O2 — CID 159119547

IUPAC1-(4-bromo-3-methylphenyl)-1-(2-chloroethyl)-3-[(3-fluorophenyl)methyl]urea;1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one
SMILESCc1cc(N(CCCl)C(=O)NCc2cccc(F)c2)ccc1Br.Cc1cc(N2CCN(Cc3cccc(F)c3)C2=O)ccc1Br
InChIInChI=1S/C17H17BrClFN2O.C17H16BrFN2O/c1-12-9-15(5-6-16(12)18)22(8-7-19)17(23)21-11-13-3-2-4-14(20)10-13;1-12-9-15(5-6-16(12)18)21-8-7-20(17(21)22)11-13-3-2-4-14(19)10-13/h2-6,9-10H,7-8,11H2,1H3,(H,21,23);2-6,9-10H,7-8,11H2,1H3
InChIKeyKFNAHJDYSSDVRN-UHFFFAOYSA-N
MW762.92 g/mol
LogP9.19
Rot. Bonds8

About 1-(4-bromo-3-methylphenyl)-1-(2-chloroethyl)-3-[(3-fluorophenyl)methyl]urea;1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one

1-(4-bromo-3-methylphenyl)-1-(2-chloroethyl)-3-[(3-fluorophenyl)methyl]urea;1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one (PubChem CID 159119547) has the molecular formula C34H33Br2ClF2N4O2 and a molecular weight of 762.92 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-1-(2-chloroethyl)-3-[(3-fluorophenyl)methyl]urea;1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-1-(2-chloroethyl)-3-[(3-fluorophenyl)methyl]urea;1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one
PubChem CID159119547
Molecular FormulaC34H33Br2ClF2N4O2
Molecular Weight762.92 g/mol
Exact Mass760.06
IUPAC Name1-(4-bromo-3-methylphenyl)-1-(2-chloroethyl)-3-[(3-fluorophenyl)methyl]urea;1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one
SMILESCc1cc(N(CCCl)C(=O)NCc2cccc(F)c2)ccc1Br.Cc1cc(N2CCN(Cc3cccc(F)c3)C2=O)ccc1Br
InChIInChI=1S/C17H17BrClFN2O.C17H16BrFN2O/c1-12-9-15(5-6-16(12)18)22(8-7-19)17(23)21-11-13-3-2-4-14(20)10-13;1-12-9-15(5-6-16(12)18)21-8-7-20(17(21)22)11-13-3-2-4-14(19)10-13/h2-6,9-10H,7-8,11H2,1H3,(H,21,23);2-6,9-10H,7-8,11H2,1H3
InChIKeyKFNAHJDYSSDVRN-UHFFFAOYSA-N
XLogP9.19
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.92
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-1-(2-chloroethyl)-3-[(3-fluorophenyl)methyl]urea;1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-1-(2-chloroethyl)-3-[(3-fluorophenyl)methyl]urea;1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one (CID 159119547) is 1-(4-bromo-3-methylphenyl)-1-(2-chloroethyl)-3-[(3-fluorophenyl)methyl]urea;1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-1-(2-chloroethyl)-3-[(3-fluorophenyl)methyl]urea;1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-1-(2-chloroethyl)-3-[(3-fluorophenyl)methyl]urea;1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one is Cc1cc(N(CCCl)C(=O)NCc2cccc(F)c2)ccc1Br.Cc1cc(N2CCN(Cc3cccc(F)c3)C2=O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-1-(2-chloroethyl)-3-[(3-fluorophenyl)methyl]urea;1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one?
The InChIKey is KFNAHJDYSSDVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClFN2O.C17H16BrFN2O/c1-12-9-15(5-6-16(12)18)22(8-7-19)17(23)21-11-13-3-2-4-14(20)10-13;1-12-9-15(5-6-16(12)18)21-8-7-20(17(21)22)11-13-3-2-4-14(19)10-13/h2-6,9-10H,7-8,11H2,1H3,(H,21,23);2-6,9-10H,7-8,11H2,1H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-1-(2-chloroethyl)-3-[(3-fluorophenyl)methyl]urea;1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one?
1-(4-bromo-3-methylphenyl)-1-(2-chloroethyl)-3-[(3-fluorophenyl)methyl]urea;1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one has a molecular weight of 762.92 g/mol, XLogP of 9.19, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-1-(2-chloroethyl)-3-[(3-fluorophenyl)methyl]urea;1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one is sourced from PubChem (CID 159119547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).