N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide

C22H26IN3O5 — CID 3929019

IUPACN'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
SMILESCCCOc1c(I)cc(C=NNC(=O)CC(=O)Nc2ccc(OC)cc2)cc1OCC
InChIInChI=1S/C22H26IN3O5/c1-4-10-31-22-18(23)11-15(12-19(22)30-5-2)14-24-26-21(28)13-20(27)25-16-6-8-17(29-3)9-7-16/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyFABCYBZCDKXLEF-UHFFFAOYSA-N
MW539.37 g/mol
LogP3.97
Rot. Bonds11

About N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide

N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide (PubChem CID 3929019) has the molecular formula C22H26IN3O5 and a molecular weight of 539.37 g/mol. Its IUPAC name is N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
PubChem CID3929019
Molecular FormulaC22H26IN3O5
Molecular Weight539.37 g/mol
Exact Mass539.09
IUPAC NameN'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
SMILESCCCOc1c(I)cc(C=NNC(=O)CC(=O)Nc2ccc(OC)cc2)cc1OCC
InChIInChI=1S/C22H26IN3O5/c1-4-10-31-22-18(23)11-15(12-19(22)30-5-2)14-24-26-21(28)13-20(27)25-16-6-8-17(29-3)9-7-16/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyFABCYBZCDKXLEF-UHFFFAOYSA-N
XLogP3.97
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.37
LogP ≤ 53.97
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-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3264941
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
CID 4544103
N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3462962
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 4537992
N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
CID 4995600
N'-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3473434
N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 3486320
N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]propanediamide
CID 3909098
N'-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 3605378
4-ethoxy-N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 29148846
N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 4555556
N-(2,6-dimethylphenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126161481

Frequently Asked Questions

What is the IUPAC name of N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
The IUPAC name of N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide (CID 3929019) is N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide.
What is the SMILES notation for N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
The canonical SMILES for N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide is CCCOc1c(I)cc(C=NNC(=O)CC(=O)Nc2ccc(OC)cc2)cc1OCC.
What is the InChIKey of N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
The InChIKey is FABCYBZCDKXLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26IN3O5/c1-4-10-31-22-18(23)11-15(12-19(22)30-5-2)14-24-26-21(28)13-20(27)25-16-6-8-17(29-3)9-7-16/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide has a molecular weight of 539.37 g/mol, XLogP of 3.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide is sourced from PubChem (CID 3929019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).