1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(4-phenylphenyl)urea

C23H24IN3O2 — CID 44533278

IUPAC1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(4-phenylphenyl)urea
SMILESCN(C)CCOc1cc(NC(=O)Nc2ccc(-c3ccccc3)cc2)ccc1I
InChIInChI=1S/C23H24IN3O2/c1-27(2)14-15-29-22-16-20(12-13-21(22)24)26-23(28)25-19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3,(H2,25,26,28)
InChIKeyCYQRUYGVNWTHRA-UHFFFAOYSA-N
MW501.37 g/mol
LogP5.54
Rot. Bonds7

About 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(4-phenylphenyl)urea

1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(4-phenylphenyl)urea (PubChem CID 44533278) has the molecular formula C23H24IN3O2 and a molecular weight of 501.37 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(4-phenylphenyl)urea.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(4-phenylphenyl)urea
PubChem CID44533278
Molecular FormulaC23H24IN3O2
Molecular Weight501.37 g/mol
Exact Mass501.09
IUPAC Name1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(4-phenylphenyl)urea
SMILESCN(C)CCOc1cc(NC(=O)Nc2ccc(-c3ccccc3)cc2)ccc1I
InChIInChI=1S/C23H24IN3O2/c1-27(2)14-15-29-22-16-20(12-13-21(22)24)26-23(28)25-19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3,(H2,25,26,28)
InChIKeyCYQRUYGVNWTHRA-UHFFFAOYSA-N
XLogP5.54
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.37
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(4-phenylphenyl)urea?
The IUPAC name of 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(4-phenylphenyl)urea (CID 44533278) is 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(4-phenylphenyl)urea.
What is the SMILES notation for 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(4-phenylphenyl)urea?
The canonical SMILES for 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(4-phenylphenyl)urea is CN(C)CCOc1cc(NC(=O)Nc2ccc(-c3ccccc3)cc2)ccc1I.
What is the InChIKey of 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(4-phenylphenyl)urea?
The InChIKey is CYQRUYGVNWTHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24IN3O2/c1-27(2)14-15-29-22-16-20(12-13-21(22)24)26-23(28)25-19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(4-phenylphenyl)urea?
1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(4-phenylphenyl)urea has a molecular weight of 501.37 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(4-phenylphenyl)urea is sourced from PubChem (CID 44533278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).