N-(4-iodophenyl)-N'-[(E)-(2-phenylmethoxyphenyl)methylideneamino]butanediamide

C24H22IN3O3 — CID 46502393

IUPACN-(4-iodophenyl)-N'-[(E)-(2-phenylmethoxyphenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1ccc(I)cc1)N/N=C/c1ccccc1OCc1ccccc1
InChIInChI=1S/C24H22IN3O3/c25-20-10-12-21(13-11-20)27-23(29)14-15-24(30)28-26-16-19-8-4-5-9-22(19)31-17-18-6-2-1-3-7-18/h1-13,16H,14-15,17H2,(H,27,29)(H,28,30)/b26-16+
InChIKeyFGICVXQDQOTDES-WGOQTCKBSA-N
MW527.36 g/mol
LogP4.74
Rot. Bonds9

About N-(4-iodophenyl)-N'-[(E)-(2-phenylmethoxyphenyl)methylideneamino]butanediamide

N-(4-iodophenyl)-N'-[(E)-(2-phenylmethoxyphenyl)methylideneamino]butanediamide (PubChem CID 46502393) has the molecular formula C24H22IN3O3 and a molecular weight of 527.36 g/mol. Its IUPAC name is N-(4-iodophenyl)-N'-[(E)-(2-phenylmethoxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-N'-[(E)-(2-phenylmethoxyphenyl)methylideneamino]butanediamide
PubChem CID46502393
Molecular FormulaC24H22IN3O3
Molecular Weight527.36 g/mol
Exact Mass527.07
IUPAC NameN-(4-iodophenyl)-N'-[(E)-(2-phenylmethoxyphenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1ccc(I)cc1)N/N=C/c1ccccc1OCc1ccccc1
InChIInChI=1S/C24H22IN3O3/c25-20-10-12-21(13-11-20)27-23(29)14-15-24(30)28-26-16-19-8-4-5-9-22(19)31-17-18-6-2-1-3-7-18/h1-13,16H,14-15,17H2,(H,27,29)(H,28,30)/b26-16+
InChIKeyFGICVXQDQOTDES-WGOQTCKBSA-N
XLogP4.74
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.36
LogP ≤ 54.74
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-(4-methylphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3289635
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
CID 4009755
N,N'-bis[(Z)-(2-phenylmethoxyphenyl)methylideneamino]heptanediamide
CID 6089663
4-(butanoylamino)-N-[(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3372714
N-(2,5-dimethylphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3297104
N-(4-ethoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]propanediamide
CID 4561777
N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]hexadecanamide
CID 51060625
N-[(2-phenylmethoxyphenyl)methylideneamino]-4-(propanoylamino)benzamide
CID 4508943
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylpropanamide
CID 3543860
N-(4-fluorophenyl)-N'-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]oxamide
CID 6263424
N-(4-fluorophenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide
CID 4542662
N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 5125642

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-N'-[(E)-(2-phenylmethoxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(4-iodophenyl)-N'-[(E)-(2-phenylmethoxyphenyl)methylideneamino]butanediamide (CID 46502393) is N-(4-iodophenyl)-N'-[(E)-(2-phenylmethoxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(4-iodophenyl)-N'-[(E)-(2-phenylmethoxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(4-iodophenyl)-N'-[(E)-(2-phenylmethoxyphenyl)methylideneamino]butanediamide is O=C(CCC(=O)Nc1ccc(I)cc1)N/N=C/c1ccccc1OCc1ccccc1.
What is the InChIKey of N-(4-iodophenyl)-N'-[(E)-(2-phenylmethoxyphenyl)methylideneamino]butanediamide?
The InChIKey is FGICVXQDQOTDES-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H22IN3O3/c25-20-10-12-21(13-11-20)27-23(29)14-15-24(30)28-26-16-19-8-4-5-9-22(19)31-17-18-6-2-1-3-7-18/h1-13,16H,14-15,17H2,(H,27,29)(H,28,30)/b26-16+.
What are the key properties of N-(4-iodophenyl)-N'-[(E)-(2-phenylmethoxyphenyl)methylideneamino]butanediamide?
N-(4-iodophenyl)-N'-[(E)-(2-phenylmethoxyphenyl)methylideneamino]butanediamide has a molecular weight of 527.36 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-N'-[(E)-(2-phenylmethoxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 46502393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).