N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide

C22H26IN3O4 — CID 4537992

IUPACN'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
SMILESCCCOc1c(I)cc(C=NNC(=O)CC(=O)Nc2ccccc2C)cc1OCC
InChIInChI=1S/C22H26IN3O4/c1-4-10-30-22-17(23)11-16(12-19(22)29-5-2)14-24-26-21(28)13-20(27)25-18-9-7-6-8-15(18)3/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyHCWXOJUCYNLMFP-UHFFFAOYSA-N
MW523.37 g/mol
LogP4.27
Rot. Bonds10

About N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide

N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide (PubChem CID 4537992) has the molecular formula C22H26IN3O4 and a molecular weight of 523.37 g/mol. Its IUPAC name is N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
PubChem CID4537992
Molecular FormulaC22H26IN3O4
Molecular Weight523.37 g/mol
Exact Mass523.10
IUPAC NameN'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
SMILESCCCOc1c(I)cc(C=NNC(=O)CC(=O)Nc2ccccc2C)cc1OCC
InChIInChI=1S/C22H26IN3O4/c1-4-10-30-22-17(23)11-16(12-19(22)29-5-2)14-24-26-21(28)13-20(27)25-18-9-7-6-8-15(18)3/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyHCWXOJUCYNLMFP-UHFFFAOYSA-N
XLogP4.27
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.37
LogP ≤ 54.27
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-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
CID 4995600
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
CID 4544103
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3929019
ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 3924316
N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]propanediamide
CID 3909098
1-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 4590748
ethyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4566592
N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3513929
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3918466
N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-methylbenzamide
CID 19060884
N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126162147
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 5217446

Frequently Asked Questions

What is the IUPAC name of N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide?
The IUPAC name of N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide (CID 4537992) is N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide.
What is the SMILES notation for N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide?
The canonical SMILES for N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide is CCCOc1c(I)cc(C=NNC(=O)CC(=O)Nc2ccccc2C)cc1OCC.
What is the InChIKey of N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide?
The InChIKey is HCWXOJUCYNLMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26IN3O4/c1-4-10-30-22-17(23)11-16(12-19(22)29-5-2)14-24-26-21(28)13-20(27)25-18-9-7-6-8-15(18)3/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-(2-methylphenyl)propanediamide?
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide has a molecular weight of 523.37 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide is sourced from PubChem (CID 4537992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).