N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide

C21H22F3N3O4 — CID 5228336

IUPACN'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
SMILESCCCOc1ccc(C=NNC(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C21H22F3N3O4/c1-3-9-31-17-8-7-14(10-18(17)30-2)13-25-27-20(29)12-19(28)26-16-6-4-5-15(11-16)21(22,23)24/h4-8,10-11,13H,3,9,12H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyHPOATHYUIWVGBX-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.98
Rot. Bonds9

About N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide

N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 5228336) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID5228336
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC NameN'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
SMILESCCCOc1ccc(C=NNC(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C21H22F3N3O4/c1-3-9-31-17-8-7-14(10-18(17)30-2)13-25-27-20(29)12-19(28)26-16-6-4-5-15(11-16)21(22,23)24/h4-8,10-11,13H,3,9,12H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyHPOATHYUIWVGBX-UHFFFAOYSA-N
XLogP3.98
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.98
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide 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'-[(3-methoxy-4-methylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3886822
N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5111974
N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 3486320
N-(3,4-dichlorophenyl)-N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 6297265
3-(3-methoxy-4-propoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3477866
ethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3425498
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 4261962
ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
CID 4688879
2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 57365585
N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126180123
ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3298373
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 21229354

Frequently Asked Questions

What is the IUPAC name of N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide (CID 5228336) is N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide is CCCOc1ccc(C=NNC(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is HPOATHYUIWVGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-3-9-31-17-8-7-14(10-18(17)30-2)13-25-27-20(29)12-19(28)26-16-6-4-5-15(11-16)21(22,23)24/h4-8,10-11,13H,3,9,12H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 437.42 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 5228336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).