N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide

C23H25F3IN3O4 — CID 3344111

IUPACN'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
SMILESCCCOc1c(I)cc(C=NNC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1OCC
InChIInChI=1S/C23H25F3IN3O4/c1-3-10-34-22-18(27)11-15(12-19(22)33-4-2)14-28-30-21(32)9-8-20(31)29-17-7-5-6-16(13-17)23(24,25)26/h5-7,11-14H,3-4,8-10H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyXFGVPOLZHZGQIH-UHFFFAOYSA-N
MW591.37 g/mol
LogP5.37
Rot. Bonds11

About N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide

N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide (PubChem CID 3344111) has the molecular formula C23H25F3IN3O4 and a molecular weight of 591.37 g/mol. Its IUPAC name is N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide.

Molecular Properties

Compound NameN'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
PubChem CID3344111
Molecular FormulaC23H25F3IN3O4
Molecular Weight591.37 g/mol
Exact Mass591.08
IUPAC NameN'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
SMILESCCCOc1c(I)cc(C=NNC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1OCC
InChIInChI=1S/C23H25F3IN3O4/c1-3-10-34-22-18(27)11-15(12-19(22)33-4-2)14-28-30-21(32)9-8-20(31)29-17-7-5-6-16(13-17)23(24,25)26/h5-7,11-14H,3-4,8-10H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyXFGVPOLZHZGQIH-UHFFFAOYSA-N
XLogP5.37
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.37
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 4288466
N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 4312607
N-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
CID 4539726
ethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3425498
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3929019
N'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3264941
N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5111974
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
CID 4544103
N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5228336
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-methoxyphenyl)methylideneamino]butanediamide
CID 4215049
N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 5239743

Frequently Asked Questions

What is the IUPAC name of N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The IUPAC name of N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide (CID 3344111) is N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide.
What is the SMILES notation for N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The canonical SMILES for N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide is CCCOc1c(I)cc(C=NNC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1OCC.
What is the InChIKey of N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The InChIKey is XFGVPOLZHZGQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3IN3O4/c1-3-10-34-22-18(27)11-15(12-19(22)33-4-2)14-28-30-21(32)9-8-20(31)29-17-7-5-6-16(13-17)23(24,25)26/h5-7,11-14H,3-4,8-10H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide has a molecular weight of 591.37 g/mol, XLogP of 5.37, 11 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-[3-(trifluoromethyl)phenyl]butanediamide is sourced from PubChem (CID 3344111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).