4-(N'-hydroxycarbamimidoyl)-N-(3-iodophenyl)oxane-4-carboxamide

C13H16IN3O3 — CID 76920427

IUPAC4-(N'-hydroxycarbamimidoyl)-N-(3-iodophenyl)oxane-4-carboxamide
SMILESNC(=NO)C1(C(=O)Nc2cccc(I)c2)CCOCC1
InChIInChI=1S/C13H16IN3O3/c14-9-2-1-3-10(8-9)16-12(18)13(11(15)17-19)4-6-20-7-5-13/h1-3,8,19H,4-7H2,(H2,15,17)(H,16,18)
InChIKeyUXOOGPZFPWJODW-UHFFFAOYSA-N
MW389.19 g/mol
LogP1.77
Rot. Bonds3

About 4-(N'-hydroxycarbamimidoyl)-N-(3-iodophenyl)oxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-(3-iodophenyl)oxane-4-carboxamide (PubChem CID 76920427) has the molecular formula C13H16IN3O3 and a molecular weight of 389.19 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-(3-iodophenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-(3-iodophenyl)oxane-4-carboxamide
PubChem CID76920427
Molecular FormulaC13H16IN3O3
Molecular Weight389.19 g/mol
Exact Mass389.02
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-(3-iodophenyl)oxane-4-carboxamide
SMILESNC(=NO)C1(C(=O)Nc2cccc(I)c2)CCOCC1
InChIInChI=1S/C13H16IN3O3/c14-9-2-1-3-10(8-9)16-12(18)13(11(15)17-19)4-6-20-7-5-13/h1-3,8,19H,4-7H2,(H2,15,17)(H,16,18)
InChIKeyUXOOGPZFPWJODW-UHFFFAOYSA-N
XLogP1.77
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3-iodophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096054
N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591517
N-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76921065
1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide
CID 80590428
1-(N'-hydroxycarbamimidoyl)-N-phenylcyclohexane-1-carboxamide
CID 76919909
N-(3-ethoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80597546
N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76919442
1-(N'-hydroxycarbamimidoyl)-N-[3-(methoxymethyl)phenyl]cyclopentane-1-carboxamide
CID 76921301
N-(3-ethoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80597472
N-(2,6-dichlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80594224
N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80590768
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80593276

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(3-iodophenyl)oxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(3-iodophenyl)oxane-4-carboxamide (CID 76920427) is 4-(N'-hydroxycarbamimidoyl)-N-(3-iodophenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-(3-iodophenyl)oxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-(3-iodophenyl)oxane-4-carboxamide is NC(=NO)C1(C(=O)Nc2cccc(I)c2)CCOCC1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-(3-iodophenyl)oxane-4-carboxamide?
The InChIKey is UXOOGPZFPWJODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3O3/c14-9-2-1-3-10(8-9)16-12(18)13(11(15)17-19)4-6-20-7-5-13/h1-3,8,19H,4-7H2,(H2,15,17)(H,16,18).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-(3-iodophenyl)oxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-(3-iodophenyl)oxane-4-carboxamide has a molecular weight of 389.19 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-(3-iodophenyl)oxane-4-carboxamide is sourced from PubChem (CID 76920427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).