methyl 3-[[5-(4-carbamimidoylphenyl)-4-iodo-2-pyridinyl]oxy]-2,2-dimethylpropanoate

C18H20IN3O3 — CID 121354306

IUPACmethyl 3-[[5-(4-carbamimidoylphenyl)-4-iodo-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILES[H]/N=C(\N)c1ccc(-c2cnc(OCC(C)(C)C(=O)OC)cc2I)cc1
InChIInChI=1S/C18H20IN3O3/c1-18(2,17(23)24-3)10-25-15-8-14(19)13(9-22-15)11-4-6-12(7-5-11)16(20)21/h4-9H,10H2,1-3H3,(H3,20,21)
InChIKeyBUWIQRIFBWLNDJ-UHFFFAOYSA-N
MW453.28 g/mol
LogP3.22
Rot. Bonds6

About methyl 3-[[5-(4-carbamimidoylphenyl)-4-iodo-2-pyridinyl]oxy]-2,2-dimethylpropanoate

methyl 3-[[5-(4-carbamimidoylphenyl)-4-iodo-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 121354306) has the molecular formula C18H20IN3O3 and a molecular weight of 453.28 g/mol. Its IUPAC name is methyl 3-[[5-(4-carbamimidoylphenyl)-4-iodo-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(4-carbamimidoylphenyl)-4-iodo-2-pyridinyl]oxy]-2,2-dimethylpropanoate
PubChem CID121354306
Molecular FormulaC18H20IN3O3
Molecular Weight453.28 g/mol
Exact Mass453.05
IUPAC Namemethyl 3-[[5-(4-carbamimidoylphenyl)-4-iodo-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILES[H]/N=C(\N)c1ccc(-c2cnc(OCC(C)(C)C(=O)OC)cc2I)cc1
InChIInChI=1S/C18H20IN3O3/c1-18(2,17(23)24-3)10-25-15-8-14(19)13(9-22-15)11-4-6-12(7-5-11)16(20)21/h4-9H,10H2,1-3H3,(H3,20,21)
InChIKeyBUWIQRIFBWLNDJ-UHFFFAOYSA-N
XLogP3.22
TPSA98.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
CID 67973350
methyl 3-[[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate
CID 118030611
CID 123687617
CID 123687617
acetic acid;1-bromo-3-cyclopropylpropan-2-one;methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
CID 160674685
acetic acid;2-bromo-1-[4-(hydroxymethyl)phenyl]ethanone;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide;3-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 158696451
methyl 2,2-dimethyl-3-(2-phenylphenoxy)propanoate
CID 79620429
bis(3-methoxy-2,2-dimethyl-3-oxopropyl) pyridine-2,5-dicarboxylate
CID 14210544
methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate
CID 19419751
2-(4-carbamimidoylphenyl)benzamide
CID 90947918
methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate
CID 19419543
methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate
CID 79622855
4-[5-(6-ethanimidoyl-3-pyridinyl)-2-pyridinyl]benzenecarboximidamide
CID 58478012

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4-carbamimidoylphenyl)-4-iodo-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[[5-(4-carbamimidoylphenyl)-4-iodo-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 121354306) is methyl 3-[[5-(4-carbamimidoylphenyl)-4-iodo-2-pyridinyl]oxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[[5-(4-carbamimidoylphenyl)-4-iodo-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[[5-(4-carbamimidoylphenyl)-4-iodo-2-pyridinyl]oxy]-2,2-dimethylpropanoate is [H]/N=C(\N)c1ccc(-c2cnc(OCC(C)(C)C(=O)OC)cc2I)cc1.
What is the InChIKey of methyl 3-[[5-(4-carbamimidoylphenyl)-4-iodo-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The InChIKey is BUWIQRIFBWLNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20IN3O3/c1-18(2,17(23)24-3)10-25-15-8-14(19)13(9-22-15)11-4-6-12(7-5-11)16(20)21/h4-9H,10H2,1-3H3,(H3,20,21).
What are the key properties of methyl 3-[[5-(4-carbamimidoylphenyl)-4-iodo-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
methyl 3-[[5-(4-carbamimidoylphenyl)-4-iodo-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 453.28 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(4-carbamimidoylphenyl)-4-iodo-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 121354306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).