N-(4-chlorophenyl)-N'-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]propanediamide

C18H17ClIN3O4 — CID 3509912

IUPACN-(4-chlorophenyl)-N'-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]propanediamide
SMILESCCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(Cl)cc2)cc(I)c1O
InChIInChI=1S/C18H17ClIN3O4/c1-2-27-15-8-11(7-14(20)18(15)26)10-21-23-17(25)9-16(24)22-13-5-3-12(19)4-6-13/h3-8,10,26H,2,9H2,1H3,(H,22,24)(H,23,25)
InChIKeySGCQJVBZNMSDLW-UHFFFAOYSA-N
MW501.71 g/mol
LogP3.53
Rot. Bonds7

About N-(4-chlorophenyl)-N'-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]propanediamide

N-(4-chlorophenyl)-N'-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]propanediamide (PubChem CID 3509912) has the molecular formula C18H17ClIN3O4 and a molecular weight of 501.71 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N'-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N'-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]propanediamide
PubChem CID3509912
Molecular FormulaC18H17ClIN3O4
Molecular Weight501.71 g/mol
Exact Mass501.00
IUPAC NameN-(4-chlorophenyl)-N'-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]propanediamide
SMILESCCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(Cl)cc2)cc(I)c1O
InChIInChI=1S/C18H17ClIN3O4/c1-2-27-15-8-11(7-14(20)18(15)26)10-21-23-17(25)9-16(24)22-13-5-3-12(19)4-6-13/h3-8,10,26H,2,9H2,1H3,(H,22,24)(H,23,25)
InChIKeySGCQJVBZNMSDLW-UHFFFAOYSA-N
XLogP3.53
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.71
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135644310
4-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135579323
2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide
CID 135614187
N'-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3473434
N'-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 3605378
N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-ethylphenyl)acetamide
CID 137180791
N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3985767
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066
N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3462962
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3929019
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
CID 4544103
2-(4-chloro-3-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide
CID 135531760

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N'-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]propanediamide?
The IUPAC name of N-(4-chlorophenyl)-N'-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]propanediamide (CID 3509912) is N-(4-chlorophenyl)-N'-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(4-chlorophenyl)-N'-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(4-chlorophenyl)-N'-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]propanediamide is CCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(Cl)cc2)cc(I)c1O.
What is the InChIKey of N-(4-chlorophenyl)-N'-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]propanediamide?
The InChIKey is SGCQJVBZNMSDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClIN3O4/c1-2-27-15-8-11(7-14(20)18(15)26)10-21-23-17(25)9-16(24)22-13-5-3-12(19)4-6-13/h3-8,10,26H,2,9H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-(4-chlorophenyl)-N'-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]propanediamide?
N-(4-chlorophenyl)-N'-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]propanediamide has a molecular weight of 501.71 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N'-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]propanediamide is sourced from PubChem (CID 3509912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).