N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide

C22H23F3IN3O4 — CID 4312607

IUPACN'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
SMILESCOc1cc(C=NNC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OC(C)C
InChIInChI=1S/C22H23F3IN3O4/c1-13(2)33-21-17(26)9-14(10-18(21)32-3)12-27-29-20(31)8-7-19(30)28-16-6-4-5-15(11-16)22(23,24)25/h4-6,9-13H,7-8H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyPVMVKUOAQVWYEX-UHFFFAOYSA-N
MW577.34 g/mol
LogP4.97
Rot. Bonds9

About N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide

N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide (PubChem CID 4312607) has the molecular formula C22H23F3IN3O4 and a molecular weight of 577.34 g/mol. Its IUPAC name is N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide.

Molecular Properties

Compound NameN'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
PubChem CID4312607
Molecular FormulaC22H23F3IN3O4
Molecular Weight577.34 g/mol
Exact Mass577.07
IUPAC NameN'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
SMILESCOc1cc(C=NNC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OC(C)C
InChIInChI=1S/C22H23F3IN3O4/c1-13(2)33-21-17(26)9-14(10-18(21)32-3)12-27-29-20(31)8-7-19(30)28-16-6-4-5-15(11-16)22(23,24)25/h4-6,9-13H,7-8H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyPVMVKUOAQVWYEX-UHFFFAOYSA-N
XLogP4.97
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.34
LogP ≤ 54.97
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-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide
CID 4542979
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 3344111
N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 3934588
ethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3425498
N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide
CID 3954726
N-(3,4-dichlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide
CID 4560640
N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 135614664
N-(2-ethylphenyl)-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 126175276
N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 135765596
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 4288466
N-(3-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 4273432
N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 126160341

Frequently Asked Questions

What is the IUPAC name of N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The IUPAC name of N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide (CID 4312607) is N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide.
What is the SMILES notation for N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The canonical SMILES for N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide is COc1cc(C=NNC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OC(C)C.
What is the InChIKey of N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The InChIKey is PVMVKUOAQVWYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3IN3O4/c1-13(2)33-21-17(26)9-14(10-18(21)32-3)12-27-29-20(31)8-7-19(30)28-16-6-4-5-15(11-16)22(23,24)25/h4-6,9-13H,7-8H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide has a molecular weight of 577.34 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide is sourced from PubChem (CID 4312607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).