N'-[(2-prop-2-ynoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide

C20H16F3N3O3 — CID 5206380

IUPACN'-[(2-prop-2-ynoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
SMILESC#CCOc1ccccc1C=NNC(=O)CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N3O3/c1-2-10-29-17-9-4-3-6-14(17)13-24-26-19(28)12-18(27)25-16-8-5-7-15(11-16)20(21,22)23/h1,3-9,11,13H,10,12H2,(H,25,27)(H,26,28)
InChIKeyGMJNUCGPTVEQBQ-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.20
Rot. Bonds7

About N'-[(2-prop-2-ynoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide

N'-[(2-prop-2-ynoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 5206380) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is N'-[(2-prop-2-ynoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN'-[(2-prop-2-ynoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID5206380
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC NameN'-[(2-prop-2-ynoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
SMILESC#CCOc1ccccc1C=NNC(=O)CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N3O3/c1-2-10-29-17-9-4-3-6-14(17)13-24-26-19(28)12-18(27)25-16-8-5-7-15(11-16)20(21,22)23/h1,3-9,11,13H,10,12H2,(H,25,27)(H,26,28)
InChIKeyGMJNUCGPTVEQBQ-UHFFFAOYSA-N
XLogP3.20
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3938383
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 4311932
N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3910509
N'-[(4-fluorophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 1101273
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 4300034
N-(3-methoxyphenyl)-N'-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]oxamide
CID 51061271
N'-(anthracen-9-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5029379
N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5228336
N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3937542
N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5111974
N'-[(3-methoxy-4-methylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3886822
N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 135765580

Frequently Asked Questions

What is the IUPAC name of N'-[(2-prop-2-ynoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N'-[(2-prop-2-ynoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide (CID 5206380) is N'-[(2-prop-2-ynoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for N'-[(2-prop-2-ynoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for N'-[(2-prop-2-ynoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide is C#CCOc1ccccc1C=NNC(=O)CC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[(2-prop-2-ynoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is GMJNUCGPTVEQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-2-10-29-17-9-4-3-6-14(17)13-24-26-19(28)12-18(27)25-16-8-5-7-15(11-16)20(21,22)23/h1,3-9,11,13H,10,12H2,(H,25,27)(H,26,28).
What are the key properties of N'-[(2-prop-2-ynoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
N'-[(2-prop-2-ynoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 403.36 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-prop-2-ynoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 5206380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).