1-[3-(1-aminoethyl)phenyl]-3-(4-fluoro-2-iodophenyl)urea

C15H15FIN3O — CID 79762220

IUPAC1-[3-(1-aminoethyl)phenyl]-3-(4-fluoro-2-iodophenyl)urea
SMILESCC(N)c1cccc(NC(=O)Nc2ccc(F)cc2I)c1
InChIInChI=1S/C15H15FIN3O/c1-9(18)10-3-2-4-12(7-10)19-15(21)20-14-6-5-11(16)8-13(14)17/h2-9H,18H2,1H3,(H2,19,20,21)
InChIKeyJFERSFWAGCSDCO-UHFFFAOYSA-N
MW399.21 g/mol
LogP4.09
Rot. Bonds3

About 1-[3-(1-aminoethyl)phenyl]-3-(4-fluoro-2-iodophenyl)urea

1-[3-(1-aminoethyl)phenyl]-3-(4-fluoro-2-iodophenyl)urea (PubChem CID 79762220) has the molecular formula C15H15FIN3O and a molecular weight of 399.21 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)phenyl]-3-(4-fluoro-2-iodophenyl)urea.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)phenyl]-3-(4-fluoro-2-iodophenyl)urea
PubChem CID79762220
Molecular FormulaC15H15FIN3O
Molecular Weight399.21 g/mol
Exact Mass399.02
IUPAC Name1-[3-(1-aminoethyl)phenyl]-3-(4-fluoro-2-iodophenyl)urea
SMILESCC(N)c1cccc(NC(=O)Nc2ccc(F)cc2I)c1
InChIInChI=1S/C15H15FIN3O/c1-9(18)10-3-2-4-12(7-10)19-15(21)20-14-6-5-11(16)8-13(14)17/h2-9H,18H2,1H3,(H2,19,20,21)
InChIKeyJFERSFWAGCSDCO-UHFFFAOYSA-N
XLogP4.09
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1-aminoethyl)phenyl]-3-(2-bromo-4-fluorophenyl)urea
CID 61340199
1-[3-(1-aminoethyl)phenyl]-3-(2,4-dimethylphenyl)urea
CID 61341644
1-[3-(1-aminoethyl)phenyl]-3-(2,3-dimethylphenyl)urea
CID 61342211
1-[3-(1-aminoethyl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
CID 61340020
1-(4-fluoro-2-iodophenyl)-3-(4-methylphenyl)urea
CID 79766973
N-[3-(1-aminoethyl)phenyl]-3-fluorobenzamide
CID 16792077
N-[3-(1-aminoethyl)phenyl]-5-fluoro-2-methylbenzamide
CID 63048072
1-[3-(1-aminoethyl)phenyl]-3-(2-chloro-5-methylphenyl)urea
CID 107630153
1-[3-(1-aminoethyl)phenyl]-3-(2-bromo-3-chlorophenyl)urea
CID 103481256
1-(4-chlorophenyl)-3-(4-fluoro-2-iodophenyl)urea
CID 79766072
1-(4-fluorophenyl)-3-[3-(1-hydroxyethyl)phenyl]urea
CID 43508550
1-[4-(1-aminoethyl)phenyl]-3-(2,5-difluorophenyl)urea
CID 61340178

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)phenyl]-3-(4-fluoro-2-iodophenyl)urea?
The IUPAC name of 1-[3-(1-aminoethyl)phenyl]-3-(4-fluoro-2-iodophenyl)urea (CID 79762220) is 1-[3-(1-aminoethyl)phenyl]-3-(4-fluoro-2-iodophenyl)urea.
What is the SMILES notation for 1-[3-(1-aminoethyl)phenyl]-3-(4-fluoro-2-iodophenyl)urea?
The canonical SMILES for 1-[3-(1-aminoethyl)phenyl]-3-(4-fluoro-2-iodophenyl)urea is CC(N)c1cccc(NC(=O)Nc2ccc(F)cc2I)c1.
What is the InChIKey of 1-[3-(1-aminoethyl)phenyl]-3-(4-fluoro-2-iodophenyl)urea?
The InChIKey is JFERSFWAGCSDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FIN3O/c1-9(18)10-3-2-4-12(7-10)19-15(21)20-14-6-5-11(16)8-13(14)17/h2-9H,18H2,1H3,(H2,19,20,21).
What are the key properties of 1-[3-(1-aminoethyl)phenyl]-3-(4-fluoro-2-iodophenyl)urea?
1-[3-(1-aminoethyl)phenyl]-3-(4-fluoro-2-iodophenyl)urea has a molecular weight of 399.21 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)phenyl]-3-(4-fluoro-2-iodophenyl)urea is sourced from PubChem (CID 79762220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).