ethyl 2-[(3-hydroxy-4-iodobenzoyl)-methylamino]acetate

C12H14INO4 — CID 113434712

IUPACethyl 2-[(3-hydroxy-4-iodobenzoyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1ccc(I)c(O)c1
InChIInChI=1S/C12H14INO4/c1-3-18-11(16)7-14(2)12(17)8-4-5-9(13)10(15)6-8/h4-6,15H,3,7H2,1-2H3
InChIKeyHXVRZCIGLFYNNS-UHFFFAOYSA-N
MW363.15 g/mol
LogP1.63
Rot. Bonds4

About ethyl 2-[(3-hydroxy-4-iodobenzoyl)-methylamino]acetate

ethyl 2-[(3-hydroxy-4-iodobenzoyl)-methylamino]acetate (PubChem CID 113434712) has the molecular formula C12H14INO4 and a molecular weight of 363.15 g/mol. Its IUPAC name is ethyl 2-[(3-hydroxy-4-iodobenzoyl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-hydroxy-4-iodobenzoyl)-methylamino]acetate
PubChem CID113434712
Molecular FormulaC12H14INO4
Molecular Weight363.15 g/mol
Exact Mass363.00
IUPAC Nameethyl 2-[(3-hydroxy-4-iodobenzoyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1ccc(I)c(O)c1
InChIInChI=1S/C12H14INO4/c1-3-18-11(16)7-14(2)12(17)8-4-5-9(13)10(15)6-8/h4-6,15H,3,7H2,1-2H3
InChIKeyHXVRZCIGLFYNNS-UHFFFAOYSA-N
XLogP1.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.15
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3-hydroxy-4-iodobenzoyl)-methylamino]acetate 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-hydroxy-4-iodo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 104627430
ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate
CID 55003691
ethyl 2-[(4-amino-3-fluorobenzoyl)-methylamino]acetate
CID 62680799
ethyl 2-[(4-fluorobenzoyl)-methylamino]acetate
CID 54785133
3-hydroxy-4-iodo-N-methyl-N-prop-2-enylbenzamide
CID 104956229
ethyl 2-[(2-hydroxybenzoyl)-methylamino]acetate
CID 60584835
N-(cyclopropylmethyl)-3-hydroxy-4-iodo-N-methylbenzamide
CID 104627771
ethyl 2-[methyl-(4-phenylbenzoyl)amino]acetate
CID 54785078
3-hydroxy-4-iodo-N-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 104627629
N-[(4-fluorophenyl)methyl]-3-hydroxy-4-iodo-N-methylbenzamide
CID 104627427
3-hydroxy-4-iodo-N-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 104628237
ethyl 2-[[4-(2-ethoxyethoxy)benzoyl]-methylamino]acetate
CID 54785152

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-hydroxy-4-iodobenzoyl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(3-hydroxy-4-iodobenzoyl)-methylamino]acetate (CID 113434712) is ethyl 2-[(3-hydroxy-4-iodobenzoyl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-hydroxy-4-iodobenzoyl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(3-hydroxy-4-iodobenzoyl)-methylamino]acetate is CCOC(=O)CN(C)C(=O)c1ccc(I)c(O)c1.
What is the InChIKey of ethyl 2-[(3-hydroxy-4-iodobenzoyl)-methylamino]acetate?
The InChIKey is HXVRZCIGLFYNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO4/c1-3-18-11(16)7-14(2)12(17)8-4-5-9(13)10(15)6-8/h4-6,15H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[(3-hydroxy-4-iodobenzoyl)-methylamino]acetate?
ethyl 2-[(3-hydroxy-4-iodobenzoyl)-methylamino]acetate has a molecular weight of 363.15 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-hydroxy-4-iodobenzoyl)-methylamino]acetate is sourced from PubChem (CID 113434712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).