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

C21H22Cl2IN3O4 — CID 4995600

IUPACN-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
SMILESCCCOc1c(I)cc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)cc1OCC
InChIInChI=1S/C21H22Cl2IN3O4/c1-3-8-31-21-15(24)9-13(10-17(21)30-4-2)12-25-27-19(29)11-18(28)26-16-7-5-6-14(22)20(16)23/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyZRQIBTJJMJHZLT-UHFFFAOYSA-N
MW578.23 g/mol
LogP5.26
Rot. Bonds10

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

N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide (PubChem CID 4995600) has the molecular formula C21H22Cl2IN3O4 and a molecular weight of 578.23 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
PubChem CID4995600
Molecular FormulaC21H22Cl2IN3O4
Molecular Weight578.23 g/mol
Exact Mass577.00
IUPAC NameN-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
SMILESCCCOc1c(I)cc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)cc1OCC
InChIInChI=1S/C21H22Cl2IN3O4/c1-3-8-31-21-15(24)9-13(10-17(21)30-4-2)12-25-27-19(29)11-18(28)26-16-7-5-6-14(22)20(16)23/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyZRQIBTJJMJHZLT-UHFFFAOYSA-N
XLogP5.26
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.23
LogP ≤ 55.26
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-methoxyphenyl)methylideneamino]propanediamide
CID 3909098
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 4537992
N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5138659
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
CID 4544103
ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 3924316
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3929019
N-(2,3-dichlorophenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126173651
N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5135412
3,4-dichloro-N-[3-[2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 4553619
N-(2,3-dichlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]propanediamide
CID 3914835
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 4587955
N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-phenylacetamide
CID 110515314

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide?
The IUPAC name of N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide (CID 4995600) is N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide is CCCOc1c(I)cc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)cc1OCC.
What is the InChIKey of N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide?
The InChIKey is ZRQIBTJJMJHZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2IN3O4/c1-3-8-31-21-15(24)9-13(10-17(21)30-4-2)12-25-27-19(29)11-18(28)26-16-7-5-6-14(22)20(16)23/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide?
N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide has a molecular weight of 578.23 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 4995600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).