methyl 2-[[4-[(2-iodo-3-methylbenzoyl)amino]benzoyl]amino]acetate

C18H17IN2O4 — CID 38930563

IUPACmethyl 2-[[4-[(2-iodo-3-methylbenzoyl)amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)c2cccc(C)c2I)cc1
InChIInChI=1S/C18H17IN2O4/c1-11-4-3-5-14(16(11)19)18(24)21-13-8-6-12(7-9-13)17(23)20-10-15(22)25-2/h3-9H,10H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyCINRQFDKGALWOS-UHFFFAOYSA-N
MW452.25 g/mol
LogP2.75
Rot. Bonds5

About methyl 2-[[4-[(2-iodo-3-methylbenzoyl)amino]benzoyl]amino]acetate

methyl 2-[[4-[(2-iodo-3-methylbenzoyl)amino]benzoyl]amino]acetate (PubChem CID 38930563) has the molecular formula C18H17IN2O4 and a molecular weight of 452.25 g/mol. Its IUPAC name is methyl 2-[[4-[(2-iodo-3-methylbenzoyl)amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[(2-iodo-3-methylbenzoyl)amino]benzoyl]amino]acetate
PubChem CID38930563
Molecular FormulaC18H17IN2O4
Molecular Weight452.25 g/mol
Exact Mass452.02
IUPAC Namemethyl 2-[[4-[(2-iodo-3-methylbenzoyl)amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)c2cccc(C)c2I)cc1
InChIInChI=1S/C18H17IN2O4/c1-11-4-3-5-14(16(11)19)18(24)21-13-8-6-12(7-9-13)17(23)20-10-15(22)25-2/h3-9H,10H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyCINRQFDKGALWOS-UHFFFAOYSA-N
XLogP2.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.25
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2-iodo-3-methylbenzoyl)amino]benzoate
CID 38886727
methyl 2-[[4-[(4-iodobenzoyl)amino]benzoyl]amino]acetate
CID 46828278
2-iodo-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-methylbenzamide
CID 55690697
ethyl 2-[(2-iodo-3-methylbenzoyl)amino]acetate
CID 47329540
methyl 2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]acetate
CID 9049144
N-[4-(diethylamino)phenyl]-2-iodo-3-methylbenzamide
CID 55685027
methyl 2-[[4-[(2,5-dichlorobenzoyl)amino]benzoyl]amino]acetate
CID 46828283
methyl 2-[[4-(propanoylamino)benzoyl]amino]acetate
CID 2985304
methyl 2-[[4-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]amino]benzoyl]amino]acetate
CID 55698862
N-[4-(ethylcarbamoyl)phenyl]-2-methylbenzamide
CID 17234252
methyl 2-[[4-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]benzoyl]amino]acetate
CID 39678474
methyl 2-[[4-[(2-bromo-5-fluorobenzoyl)amino]benzoyl]amino]acetate
CID 46611840

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2-iodo-3-methylbenzoyl)amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[(2-iodo-3-methylbenzoyl)amino]benzoyl]amino]acetate (CID 38930563) is methyl 2-[[4-[(2-iodo-3-methylbenzoyl)amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[(2-iodo-3-methylbenzoyl)amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[(2-iodo-3-methylbenzoyl)amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(NC(=O)c2cccc(C)c2I)cc1.
What is the InChIKey of methyl 2-[[4-[(2-iodo-3-methylbenzoyl)amino]benzoyl]amino]acetate?
The InChIKey is CINRQFDKGALWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN2O4/c1-11-4-3-5-14(16(11)19)18(24)21-13-8-6-12(7-9-13)17(23)20-10-15(22)25-2/h3-9H,10H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of methyl 2-[[4-[(2-iodo-3-methylbenzoyl)amino]benzoyl]amino]acetate?
methyl 2-[[4-[(2-iodo-3-methylbenzoyl)amino]benzoyl]amino]acetate has a molecular weight of 452.25 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(2-iodo-3-methylbenzoyl)amino]benzoyl]amino]acetate is sourced from PubChem (CID 38930563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).