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

C20H21ClIN3O4 — CID 5253284

IUPACN-(2-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide
SMILESCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2Cl)cc(I)c1OC(C)C
InChIInChI=1S/C20H21ClIN3O4/c1-12(2)29-20-15(22)8-13(9-17(20)28-3)11-23-25-19(27)10-18(26)24-16-7-5-4-6-14(16)21/h4-9,11-12H,10H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyFYOGTWFLRQCUAC-UHFFFAOYSA-N
MW529.76 g/mol
LogP4.22
Rot. Bonds8

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

N-(2-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide (PubChem CID 5253284) has the molecular formula C20H21ClIN3O4 and a molecular weight of 529.76 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide
PubChem CID5253284
Molecular FormulaC20H21ClIN3O4
Molecular Weight529.76 g/mol
Exact Mass529.03
IUPAC NameN-(2-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide
SMILESCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2Cl)cc(I)c1OC(C)C
InChIInChI=1S/C20H21ClIN3O4/c1-12(2)29-20-15(22)8-13(9-17(20)28-3)11-23-25-19(27)10-18(26)24-16-7-5-4-6-14(16)21/h4-9,11-12H,10H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyFYOGTWFLRQCUAC-UHFFFAOYSA-N
XLogP4.22
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.76
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide
CID 4542979
N-(2-chlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 135683659
ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 3924316
N-(2-chlorophenyl)-2-[4-[(E)-hydroxyiminomethyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126277187
N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]propanediamide
CID 3909098
N-(2-chlorophenyl)-2-[(5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126242679
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 4540303
N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 5094925
2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 133144025
N-(2-chlorophenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 3303970

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide?
The IUPAC name of N-(2-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide (CID 5253284) is N-(2-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(2-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(2-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide is COc1cc(C=NNC(=O)CC(=O)Nc2ccccc2Cl)cc(I)c1OC(C)C.
What is the InChIKey of N-(2-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide?
The InChIKey is FYOGTWFLRQCUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClIN3O4/c1-12(2)29-20-15(22)8-13(9-17(20)28-3)11-23-25-19(27)10-18(26)24-16-7-5-4-6-14(16)21/h4-9,11-12H,10H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-(2-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide?
N-(2-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide has a molecular weight of 529.76 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 5253284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).