3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)urea

C22H21BrFN3O — CID 42706350

IUPAC3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)urea
SMILESCN(C)c1ccc(CN(C(=O)Nc2ccc(Br)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H21BrFN3O/c1-26(2)20-11-3-16(4-12-20)15-27(21-13-7-18(24)8-14-21)22(28)25-19-9-5-17(23)6-10-19/h3-14H,15H2,1-2H3,(H,25,28)
InChIKeyDSTKWXIEZWYRDN-UHFFFAOYSA-N
MW442.33 g/mol
LogP5.89
Rot. Bonds5

About 3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)urea

3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)urea (PubChem CID 42706350) has the molecular formula C22H21BrFN3O and a molecular weight of 442.33 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)urea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)urea
PubChem CID42706350
Molecular FormulaC22H21BrFN3O
Molecular Weight442.33 g/mol
Exact Mass441.09
IUPAC Name3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)urea
SMILESCN(C)c1ccc(CN(C(=O)Nc2ccc(Br)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H21BrFN3O/c1-26(2)20-11-3-16(4-12-20)15-27(21-13-7-18(24)8-14-21)22(28)25-19-9-5-17(23)6-10-19/h3-14H,15H2,1-2H3,(H,25,28)
InChIKeyDSTKWXIEZWYRDN-UHFFFAOYSA-N
XLogP5.89
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.33
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)methyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 9253204
1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 100973286
2-(N-acetyl-4-bromoanilino)-N-(4-fluorophenyl)acetamide
CID 113172995
3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea
CID 42657009
1-[[4-(dimethylamino)phenyl]methyl]-1-(4-methoxyphenyl)-3-(3-methylphenyl)urea
CID 42706243
1-(4-fluorophenyl)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-phenylurea
CID 129012477
1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea
CID 4294910
2-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]ethylazanium
CID 6941397
1-(2-aminoethyl)-1-(4-fluorophenyl)-3-(4-methylphenyl)urea
CID 770559
[4-[[(4-bromophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3275288
N-[4-(dimethylamino)phenyl]-5-[(4-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109189803
1-(2-bromoethyl)-3-(4-fluorophenyl)-1-methylurea
CID 106441619

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)urea?
The IUPAC name of 3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)urea (CID 42706350) is 3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)urea.
What is the SMILES notation for 3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)urea?
The canonical SMILES for 3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)urea is CN(C)c1ccc(CN(C(=O)Nc2ccc(Br)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)urea?
The InChIKey is DSTKWXIEZWYRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN3O/c1-26(2)20-11-3-16(4-12-20)15-27(21-13-7-18(24)8-14-21)22(28)25-19-9-5-17(23)6-10-19/h3-14H,15H2,1-2H3,(H,25,28).
What are the key properties of 3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)urea?
3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)urea has a molecular weight of 442.33 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)urea is sourced from PubChem (CID 42706350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).