N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide

C21H24IN3O5 — CID 4542979

IUPACN'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide
SMILESCOc1cccc(NC(=O)CC(=O)NN=Cc2cc(I)c(OC(C)C)c(OC)c2)c1
InChIInChI=1S/C21H24IN3O5/c1-13(2)30-21-17(22)8-14(9-18(21)29-4)12-23-25-20(27)11-19(26)24-15-6-5-7-16(10-15)28-3/h5-10,12-13H,11H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyVMOGFYKZOSGSGK-UHFFFAOYSA-N
MW525.34 g/mol
LogP3.57
Rot. Bonds9

About N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide

N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide (PubChem CID 4542979) has the molecular formula C21H24IN3O5 and a molecular weight of 525.34 g/mol. Its IUPAC name is N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide
PubChem CID4542979
Molecular FormulaC21H24IN3O5
Molecular Weight525.34 g/mol
Exact Mass525.08
IUPAC NameN'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide
SMILESCOc1cccc(NC(=O)CC(=O)NN=Cc2cc(I)c(OC(C)C)c(OC)c2)c1
InChIInChI=1S/C21H24IN3O5/c1-13(2)30-21-17(22)8-14(9-18(21)29-4)12-23-25-20(27)11-19(26)24-15-6-5-7-16(10-15)28-3/h5-10,12-13H,11H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyVMOGFYKZOSGSGK-UHFFFAOYSA-N
XLogP3.57
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.34
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 3934588
N-(3,4-dichlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide
CID 4560640
N-(2-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide
CID 5253284
N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 4312607
N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 5094925
N-(3-methoxyphenyl)-N'-[(3-methoxyphenyl)methylideneamino]propanediamide
CID 4042396
N'-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3473434
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-methoxyphenyl)propanediamide
CID 4533761
N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 126273588
N'-[(2,5-dimethoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide
CID 3295281
N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3462962
2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 133144025

Frequently Asked Questions

What is the IUPAC name of N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide?
The IUPAC name of N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide (CID 4542979) is N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide.
What is the SMILES notation for N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide?
The canonical SMILES for N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide is COc1cccc(NC(=O)CC(=O)NN=Cc2cc(I)c(OC(C)C)c(OC)c2)c1.
What is the InChIKey of N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide?
The InChIKey is VMOGFYKZOSGSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24IN3O5/c1-13(2)30-21-17(22)8-14(9-18(21)29-4)12-23-25-20(27)11-19(26)24-15-6-5-7-16(10-15)28-3/h5-10,12-13H,11H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide?
N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide has a molecular weight of 525.34 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide is sourced from PubChem (CID 4542979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).