3-chloro-N'-hydroxy-4-[(3-iodoanilino)methyl]benzenecarboximidamide

C14H13ClIN3O — CID 102667062

IUPAC3-chloro-N'-hydroxy-4-[(3-iodoanilino)methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNc2cccc(I)c2)c(Cl)c1
InChIInChI=1S/C14H13ClIN3O/c15-13-6-9(14(17)19-20)4-5-10(13)8-18-12-3-1-2-11(16)7-12/h1-7,18,20H,8H2,(H2,17,19)
InChIKeyFDPMDROEZZARQI-UHFFFAOYSA-N
MW401.64 g/mol
LogP3.65
Rot. Bonds4

About 3-chloro-N'-hydroxy-4-[(3-iodoanilino)methyl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[(3-iodoanilino)methyl]benzenecarboximidamide (PubChem CID 102667062) has the molecular formula C14H13ClIN3O and a molecular weight of 401.64 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[(3-iodoanilino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[(3-iodoanilino)methyl]benzenecarboximidamide
PubChem CID102667062
Molecular FormulaC14H13ClIN3O
Molecular Weight401.64 g/mol
Exact Mass400.98
IUPAC Name3-chloro-N'-hydroxy-4-[(3-iodoanilino)methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNc2cccc(I)c2)c(Cl)c1
InChIInChI=1S/C14H13ClIN3O/c15-13-6-9(14(17)19-20)4-5-10(13)8-18-12-3-1-2-11(16)7-12/h1-7,18,20H,8H2,(H2,17,19)
InChIKeyFDPMDROEZZARQI-UHFFFAOYSA-N
XLogP3.65
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.64
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-chloro-4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107606986
3-chloro-4-[(4-chloro-3-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667229
3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667127
3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667041
3-chloro-4-[(4-chloro-2-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107635883
3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 106329343
4-[(3,4-dichloroanilino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482665
4-[(3-iodoanilino)methyl]-3-methylbenzamide
CID 114479793
4-(anilinomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482639
3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide
CID 102666967
3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114267018

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[(3-iodoanilino)methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[(3-iodoanilino)methyl]benzenecarboximidamide (CID 102667062) is 3-chloro-N'-hydroxy-4-[(3-iodoanilino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[(3-iodoanilino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[(3-iodoanilino)methyl]benzenecarboximidamide is N/C(=N/O)c1ccc(CNc2cccc(I)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[(3-iodoanilino)methyl]benzenecarboximidamide?
The InChIKey is FDPMDROEZZARQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClIN3O/c15-13-6-9(14(17)19-20)4-5-10(13)8-18-12-3-1-2-11(16)7-12/h1-7,18,20H,8H2,(H2,17,19).
What are the key properties of 3-chloro-N'-hydroxy-4-[(3-iodoanilino)methyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[(3-iodoanilino)methyl]benzenecarboximidamide has a molecular weight of 401.64 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[(3-iodoanilino)methyl]benzenecarboximidamide is sourced from PubChem (CID 102667062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).