methyl 3-[(2,4-dimethoxybenzoyl)amino]-2-iodopropanoate

C13H16INO5 — CID 103493347

IUPACmethyl 3-[(2,4-dimethoxybenzoyl)amino]-2-iodopropanoate
SMILESCOC(=O)C(I)CNC(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C13H16INO5/c1-18-8-4-5-9(11(6-8)19-2)12(16)15-7-10(14)13(17)20-3/h4-6,10H,7H2,1-3H3,(H,15,16)
InChIKeyJXVQSYUNLFKIIC-UHFFFAOYSA-N
MW393.18 g/mol
LogP1.41
Rot. Bonds6

About methyl 3-[(2,4-dimethoxybenzoyl)amino]-2-iodopropanoate

methyl 3-[(2,4-dimethoxybenzoyl)amino]-2-iodopropanoate (PubChem CID 103493347) has the molecular formula C13H16INO5 and a molecular weight of 393.18 g/mol. Its IUPAC name is methyl 3-[(2,4-dimethoxybenzoyl)amino]-2-iodopropanoate.

Molecular Properties

Compound Namemethyl 3-[(2,4-dimethoxybenzoyl)amino]-2-iodopropanoate
PubChem CID103493347
Molecular FormulaC13H16INO5
Molecular Weight393.18 g/mol
Exact Mass393.01
IUPAC Namemethyl 3-[(2,4-dimethoxybenzoyl)amino]-2-iodopropanoate
SMILESCOC(=O)C(I)CNC(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C13H16INO5/c1-18-8-4-5-9(11(6-8)19-2)12(16)15-7-10(14)13(17)20-3/h4-6,10H,7H2,1-3H3,(H,15,16)
InChIKeyJXVQSYUNLFKIIC-UHFFFAOYSA-N
XLogP1.41
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.18
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminobutyl)-2,4-dimethoxybenzamide
CID 63731362
N-(2-amino-4,4-dimethylpentyl)-2,4-dimethoxybenzamide
CID 107158363
methyl 2-iodo-3-[(2-methoxy-5-methylbenzoyl)amino]propanoate
CID 103493302
2-[[(2,4-dimethoxybenzoyl)amino]methyl]butanoic acid
CID 65218074
N-(2-hydroxyethyl)-2,4-dimethoxybenzamide
CID 43389009
N-[8-[(2,4-dimethoxybenzoyl)amino]octyl]-2,4-dimethoxybenzamide
CID 3517424
N-[6-[(2,4-dimethoxybenzoyl)amino]hexyl]-2,4-dimethoxybenzamide
CID 4051354
N-(3-hydroxypropyl)-2,4-dimethoxybenzamide
CID 43390013
N-(3-chlorobutyl)-2,4-dimethoxybenzamide
CID 114301807
N-(2-aminopropyl)-2,5-dimethoxybenzamide
CID 63731879
N-[2-(dimethylamino)-2-oxoethyl]-2,4-dimethoxybenzamide
CID 9480532
ethyl 3-[(2,4-dimethoxybenzoyl)amino]propanoate
CID 47437682

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,4-dimethoxybenzoyl)amino]-2-iodopropanoate?
The IUPAC name of methyl 3-[(2,4-dimethoxybenzoyl)amino]-2-iodopropanoate (CID 103493347) is methyl 3-[(2,4-dimethoxybenzoyl)amino]-2-iodopropanoate.
What is the SMILES notation for methyl 3-[(2,4-dimethoxybenzoyl)amino]-2-iodopropanoate?
The canonical SMILES for methyl 3-[(2,4-dimethoxybenzoyl)amino]-2-iodopropanoate is COC(=O)C(I)CNC(=O)c1ccc(OC)cc1OC.
What is the InChIKey of methyl 3-[(2,4-dimethoxybenzoyl)amino]-2-iodopropanoate?
The InChIKey is JXVQSYUNLFKIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO5/c1-18-8-4-5-9(11(6-8)19-2)12(16)15-7-10(14)13(17)20-3/h4-6,10H,7H2,1-3H3,(H,15,16).
What are the key properties of methyl 3-[(2,4-dimethoxybenzoyl)amino]-2-iodopropanoate?
methyl 3-[(2,4-dimethoxybenzoyl)amino]-2-iodopropanoate has a molecular weight of 393.18 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,4-dimethoxybenzoyl)amino]-2-iodopropanoate is sourced from PubChem (CID 103493347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).