2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide

C21H18F2IN3O2 — CID 67413643

IUPAC2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
SMILESNCCc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIInChI=1S/C21H18F2IN3O2/c22-13-9-18(27-17-5-4-14(24)11-16(17)23)20(21(26)28)19(10-13)29-15-3-1-2-12(8-15)6-7-25/h1-5,8-11,27H,6-7,25H2,(H2,26,28)
InChIKeyVYQXLPJVMDFFKG-UHFFFAOYSA-N
MW509.29 g/mol
LogP4.71
Rot. Bonds7

About 2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide

2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 67413643) has the molecular formula C21H18F2IN3O2 and a molecular weight of 509.29 g/mol. Its IUPAC name is 2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound Name2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
PubChem CID67413643
Molecular FormulaC21H18F2IN3O2
Molecular Weight509.29 g/mol
Exact Mass509.04
IUPAC Name2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
SMILESNCCc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIInChI=1S/C21H18F2IN3O2/c22-13-9-18(27-17-5-4-14(24)11-16(17)23)20(21(26)28)19(10-13)29-15-3-1-2-12(8-15)6-7-25/h1-5,8-11,27H,6-7,25H2,(H2,26,28)
InChIKeyVYQXLPJVMDFFKG-UHFFFAOYSA-N
XLogP4.71
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.29
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
CID 150134423
2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909305
methyl 4-[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]anilino]-4-oxobutanoate
CID 46196200
2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909312
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[4-fluoro-3-(sulfamoylamino)phenoxy]benzamide
CID 127040981
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide
CID 46196196
6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid
CID 140561725
2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 71580064
2-[[3-(ethylsulfamoylmethyl)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 118401783
2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 46195696
2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919704
[3-[3-(4-bromo-2-fluoroanilino)-2-carbamoyl-5-fluorophenoxy]phenyl]carbamic acid
CID 140561724

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of 2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide (CID 67413643) is 2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for 2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for 2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide is NCCc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1.
What is the InChIKey of 2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is VYQXLPJVMDFFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2IN3O2/c22-13-9-18(27-17-5-4-14(24)11-16(17)23)20(21(26)28)19(10-13)29-15-3-1-2-12(8-15)6-7-25/h1-5,8-11,27H,6-7,25H2,(H2,26,28).
What are the key properties of 2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 509.29 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 67413643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).