N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-hydroxy-3,5-di(125I)iodo(125I2)benzamide

C16H15I2N3O2 — CID 13443214

IUPACN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-hydroxy-3,5-di(125I)iodo(125I2)benzamide
SMILESCN(C)c1ccc(/C=N/NC(=O)c2cc([125I])c(O)c([125I])c2)cc1
InChIInChI=1S/C16H15I2N3O2/c1-21(2)12-5-3-10(4-6-12)9-19-20-16(23)11-7-13(17)15(22)14(18)8-11/h3-9,22H,1-2H3,(H,20,23)/b19-9+/i17-2,18-2
InChIKeyMICWMZDHQHOXQE-GWJFTSPFSA-N
MW531.12 g/mol
LogP3.43
Rot. Bonds4

About N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-hydroxy-3,5-di(125I)iodo(125I2)benzamide

N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-hydroxy-3,5-di(125I)iodo(125I2)benzamide (PubChem CID 13443214) has the molecular formula C16H15I2N3O2 and a molecular weight of 531.12 g/mol. Its IUPAC name is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-hydroxy-3,5-di(125I)iodo(125I2)benzamide.

Molecular Properties

Compound NameN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-hydroxy-3,5-di(125I)iodo(125I2)benzamide
PubChem CID13443214
Molecular FormulaC16H15I2N3O2
Molecular Weight531.12 g/mol
Exact Mass530.93
IUPAC NameN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-hydroxy-3,5-di(125I)iodo(125I2)benzamide
SMILESCN(C)c1ccc(/C=N/NC(=O)c2cc([125I])c(O)c([125I])c2)cc1
InChIInChI=1S/C16H15I2N3O2/c1-21(2)12-5-3-10(4-6-12)9-19-20-16(23)11-7-13(17)15(22)14(18)8-11/h3-9,22H,1-2H3,(H,20,23)/b19-9+/i17-2,18-2
InChIKeyMICWMZDHQHOXQE-GWJFTSPFSA-N
XLogP3.43
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.12
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-hydroxy-3,5-diiodobenzamide
CID 13443213
2,6-dichloro-N-[[4-(dimethylamino)phenyl]methylideneamino]pyridine-4-carboxamide
CID 2776651
3-chloro-N-[[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 774312
4-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 5340804
N-[(4-acetamidophenyl)methylideneamino]-4-(dimethylamino)benzamide
CID 4105739
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyridine-4-carboxamide;hydrate
CID 21230438
4-(dimethylamino)-N-[[4-[4-[[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]phenoxy]phenyl]methylideneamino]benzamide
CID 75965267
1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-[[4-(dimethylamino)phenyl]methylideneamino]urea
CID 5355984
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-enyl]benzamide
CID 89119525
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide
CID 4064288
N-[[4-(dimethylamino)phenyl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123854459
5-amino-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-hydroxybenzamide
CID 4604645

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-hydroxy-3,5-di(125I)iodo(125I2)benzamide?
The IUPAC name of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-hydroxy-3,5-di(125I)iodo(125I2)benzamide (CID 13443214) is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-hydroxy-3,5-di(125I)iodo(125I2)benzamide.
What is the SMILES notation for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-hydroxy-3,5-di(125I)iodo(125I2)benzamide?
The canonical SMILES for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-hydroxy-3,5-di(125I)iodo(125I2)benzamide is CN(C)c1ccc(/C=N/NC(=O)c2cc([125I])c(O)c([125I])c2)cc1.
What is the InChIKey of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-hydroxy-3,5-di(125I)iodo(125I2)benzamide?
The InChIKey is MICWMZDHQHOXQE-GWJFTSPFSA-N. The full InChI is InChI=1S/C16H15I2N3O2/c1-21(2)12-5-3-10(4-6-12)9-19-20-16(23)11-7-13(17)15(22)14(18)8-11/h3-9,22H,1-2H3,(H,20,23)/b19-9+/i17-2,18-2.
What are the key properties of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-hydroxy-3,5-di(125I)iodo(125I2)benzamide?
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-hydroxy-3,5-di(125I)iodo(125I2)benzamide has a molecular weight of 531.12 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-hydroxy-3,5-di(125I)iodo(125I2)benzamide is sourced from PubChem (CID 13443214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).