1-[4-(3-aminophenyl)phenyl]-3-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]urea

C23H24ClFN4O — CID 89129595

IUPAC1-[4-(3-aminophenyl)phenyl]-3-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCN(C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(N)c2)cc1
InChIInChI=1S/C23H24ClFN4O/c1-28(2)12-13-29(23(30)27-19-8-11-22(25)21(24)15-19)20-9-6-16(7-10-20)17-4-3-5-18(26)14-17/h3-11,14-15H,12-13,26H2,1-2H3,(H,27,30)
InChIKeyYWYTVOIRWQOZLV-UHFFFAOYSA-N
MW426.92 g/mol
LogP5.33
Rot. Bonds6

About 1-[4-(3-aminophenyl)phenyl]-3-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]urea

1-[4-(3-aminophenyl)phenyl]-3-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]urea (PubChem CID 89129595) has the molecular formula C23H24ClFN4O and a molecular weight of 426.92 g/mol. Its IUPAC name is 1-[4-(3-aminophenyl)phenyl]-3-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[4-(3-aminophenyl)phenyl]-3-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]urea
PubChem CID89129595
Molecular FormulaC23H24ClFN4O
Molecular Weight426.92 g/mol
Exact Mass426.16
IUPAC Name1-[4-(3-aminophenyl)phenyl]-3-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCN(C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(N)c2)cc1
InChIInChI=1S/C23H24ClFN4O/c1-28(2)12-13-29(23(30)27-19-8-11-22(25)21(24)15-19)20-9-6-16(7-10-20)17-4-3-5-18(26)14-17/h3-11,14-15H,12-13,26H2,1-2H3,(H,27,30)
InChIKeyYWYTVOIRWQOZLV-UHFFFAOYSA-N
XLogP5.33
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.92
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminophenyl)phenyl]-3-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]urea?
The IUPAC name of 1-[4-(3-aminophenyl)phenyl]-3-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]urea (CID 89129595) is 1-[4-(3-aminophenyl)phenyl]-3-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 1-[4-(3-aminophenyl)phenyl]-3-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 1-[4-(3-aminophenyl)phenyl]-3-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]urea is CN(C)CCN(C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(N)c2)cc1.
What is the InChIKey of 1-[4-(3-aminophenyl)phenyl]-3-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]urea?
The InChIKey is YWYTVOIRWQOZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O/c1-28(2)12-13-29(23(30)27-19-8-11-22(25)21(24)15-19)20-9-6-16(7-10-20)17-4-3-5-18(26)14-17/h3-11,14-15H,12-13,26H2,1-2H3,(H,27,30).
What are the key properties of 1-[4-(3-aminophenyl)phenyl]-3-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]urea?
1-[4-(3-aminophenyl)phenyl]-3-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]urea has a molecular weight of 426.92 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminophenyl)phenyl]-3-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 89129595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).