N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide

C18H18IN3O6 — CID 135589998

IUPACN-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
SMILESCCOc1cc(/C=N/NC(=O)COc2ccc(C)cc2[N+](=O)[O-])cc(I)c1O
InChIInChI=1S/C18H18IN3O6/c1-3-27-16-8-12(7-13(19)18(16)24)9-20-21-17(23)10-28-15-5-4-11(2)6-14(15)22(25)26/h4-9,24H,3,10H2,1-2H3,(H,21,23)/b20-9+
InChIKeyWMDQEZSYTKAQHC-AWQFTUOYSA-N
MW499.26 g/mol
LogP3.14
Rot. Bonds8

About N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide

N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide (PubChem CID 135589998) has the molecular formula C18H18IN3O6 and a molecular weight of 499.26 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
PubChem CID135589998
Molecular FormulaC18H18IN3O6
Molecular Weight499.26 g/mol
Exact Mass499.02
IUPAC NameN-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
SMILESCCOc1cc(/C=N/NC(=O)COc2ccc(C)cc2[N+](=O)[O-])cc(I)c1O
InChIInChI=1S/C18H18IN3O6/c1-3-27-16-8-12(7-13(19)18(16)24)9-20-21-17(23)10-28-15-5-4-11(2)6-14(15)22(25)26/h4-9,24H,3,10H2,1-2H3,(H,21,23)/b20-9+
InChIKeyWMDQEZSYTKAQHC-AWQFTUOYSA-N
XLogP3.14
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.26
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 136755616
N-[(Z)-(3-iodo-4-methoxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 41301188
N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 136689283
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 135590004
N-[(E)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 135590024
N-[(Z)-(2-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 136882181
N-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 1381741
2-(2-ethoxyphenoxy)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 135614416
2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide
CID 135614187
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide
CID 137068277
N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 137072052
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-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide?
The IUPAC name of N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide (CID 135589998) is N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide is CCOc1cc(/C=N/NC(=O)COc2ccc(C)cc2[N+](=O)[O-])cc(I)c1O.
What is the InChIKey of N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide?
The InChIKey is WMDQEZSYTKAQHC-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H18IN3O6/c1-3-27-16-8-12(7-13(19)18(16)24)9-20-21-17(23)10-28-15-5-4-11(2)6-14(15)22(25)26/h4-9,24H,3,10H2,1-2H3,(H,21,23)/b20-9+.
What are the key properties of N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide?
N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide has a molecular weight of 499.26 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide is sourced from PubChem (CID 135589998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).