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

C22H25ClIN3O4 — CID 4544103

IUPACN-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
SMILESCCCOc1c(I)cc(C=NNC(=O)CC(=O)Nc2ccc(C)c(Cl)c2)cc1OCC
InChIInChI=1S/C22H25ClIN3O4/c1-4-8-31-22-18(24)9-15(10-19(22)30-5-2)13-25-27-21(29)12-20(28)26-16-7-6-14(3)17(23)11-16/h6-7,9-11,13H,4-5,8,12H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyZJIADTFLGJHAFO-UHFFFAOYSA-N
MW557.82 g/mol
LogP4.92
Rot. Bonds10

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

N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide (PubChem CID 4544103) has the molecular formula C22H25ClIN3O4 and a molecular weight of 557.82 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
PubChem CID4544103
Molecular FormulaC22H25ClIN3O4
Molecular Weight557.82 g/mol
Exact Mass557.06
IUPAC NameN-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
SMILESCCCOc1c(I)cc(C=NNC(=O)CC(=O)Nc2ccc(C)c(Cl)c2)cc1OCC
InChIInChI=1S/C22H25ClIN3O4/c1-4-8-31-22-18(24)9-15(10-19(22)30-5-2)13-25-27-21(29)12-20(28)26-16-7-6-14(3)17(23)11-16/h6-7,9-11,13H,4-5,8,12H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyZJIADTFLGJHAFO-UHFFFAOYSA-N
XLogP4.92
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.82
LogP ≤ 54.92
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-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
CID 4215049
N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
CID 4995600
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 4537992
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3929019
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 4261962
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126318859
N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]propanediamide
CID 3909098
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309260
N'-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 3605378
N-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 171979471
3,4-dichloro-N-[3-[2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 4553619
ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 3924316

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide (CID 4544103) is N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide is CCCOc1c(I)cc(C=NNC(=O)CC(=O)Nc2ccc(C)c(Cl)c2)cc1OCC.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide?
The InChIKey is ZJIADTFLGJHAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClIN3O4/c1-4-8-31-22-18(24)9-15(10-19(22)30-5-2)13-25-27-21(29)12-20(28)26-16-7-6-14(3)17(23)11-16/h6-7,9-11,13H,4-5,8,12H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide?
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide has a molecular weight of 557.82 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 4544103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).