2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid

C13H16FIN2O3 — CID 103802814

IUPAC2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)c1ccc(F)cc1I
InChIInChI=1S/C13H16FIN2O3/c1-16(2)5-6-17(8-12(18)19)13(20)10-4-3-9(14)7-11(10)15/h3-4,7H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyJWGPDECXWSUEJO-UHFFFAOYSA-N
MW394.18 g/mol
LogP1.52
Rot. Bonds6

About 2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid

2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid (PubChem CID 103802814) has the molecular formula C13H16FIN2O3 and a molecular weight of 394.18 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid
PubChem CID103802814
Molecular FormulaC13H16FIN2O3
Molecular Weight394.18 g/mol
Exact Mass394.02
IUPAC Name2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)c1ccc(F)cc1I
InChIInChI=1S/C13H16FIN2O3/c1-16(2)5-6-17(8-12(18)19)13(20)10-4-3-9(14)7-11(10)15/h3-4,7H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyJWGPDECXWSUEJO-UHFFFAOYSA-N
XLogP1.52
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N,N-bis(2-hydroxyethyl)-2-iodobenzamide
CID 103857248
2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid
CID 103802836
N,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide
CID 60612844
2-[2-(dimethylamino)ethyl-(2-methylsulfanylbenzoyl)amino]acetic acid
CID 107424030
2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107981567
2-[(2-chloro-5-methylsulfanylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802576
2-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-N-propylbenzamide
CID 63110466
N-(2-aminoethyl)-N-benzyl-4-fluoro-2-iodobenzamide
CID 104859557
2-[(2,4-difluorobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 62034804
2-[2-(dimethylamino)ethyl-(2-hydroxy-5-methoxybenzoyl)amino]acetic acid
CID 107424156
N-[2-(dimethylamino)ethyl]-4-fluoro-2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide
CID 135120852
N-(2-amino-2-oxoethyl)-4-fluoro-2-iodo-N-propan-2-ylbenzamide
CID 113222881

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid (CID 103802814) is 2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid is CN(C)CCN(CC(=O)O)C(=O)c1ccc(F)cc1I.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid?
The InChIKey is JWGPDECXWSUEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FIN2O3/c1-16(2)5-6-17(8-12(18)19)13(20)10-4-3-9(14)7-11(10)15/h3-4,7H,5-6,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid?
2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid has a molecular weight of 394.18 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid is sourced from PubChem (CID 103802814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).