N'-[(3-fluorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide

C20H22FN3O3 — CID 3139426

IUPACN'-[(3-fluorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide
SMILESCC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)NN=Cc1cccc(F)c1
InChIInChI=1S/C20H22FN3O3/c1-20(2,12-14-6-8-17(25)9-7-14)23-18(26)11-19(27)24-22-13-15-4-3-5-16(21)10-15/h3-10,13,25H,11-12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyQZKLOWNJJPYWHL-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.51
Rot. Bonds7

About N'-[(3-fluorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide

N'-[(3-fluorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide (PubChem CID 3139426) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is N'-[(3-fluorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide.

Molecular Properties

Compound NameN'-[(3-fluorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide
PubChem CID3139426
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC NameN'-[(3-fluorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide
SMILESCC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)NN=Cc1cccc(F)c1
InChIInChI=1S/C20H22FN3O3/c1-20(2,12-14-6-8-17(25)9-7-14)23-18(26)11-19(27)24-22-13-15-4-3-5-16(21)10-15/h3-10,13,25H,11-12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyQZKLOWNJJPYWHL-UHFFFAOYSA-N
XLogP2.51
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.51
H-Bond Donors ≤ 53
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'}

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Related Compounds

N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide
CID 40559065
N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-N'-[(E)-(4-nitrophenyl)methylideneamino]propanediamide
CID 5348708
N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide
CID 136769030
N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 4506404
N-[(Z)-(3-fluorophenyl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9121419
N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
CID 6894427
N,N'-bis[(3-chlorophenyl)methylideneamino]propanediamide
CID 3386676
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 136789428
2-(2,4-dimethylphenoxy)-N-[(3-fluorophenyl)methylideneamino]acetamide
CID 4981135
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-fluorophenyl)methylideneamino]acetamide
CID 9121575
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(3-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 5411900
N'-[(3-hydroxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 5024067

Frequently Asked Questions

What is the IUPAC name of N'-[(3-fluorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide?
The IUPAC name of N'-[(3-fluorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide (CID 3139426) is N'-[(3-fluorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide.
What is the SMILES notation for N'-[(3-fluorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide?
The canonical SMILES for N'-[(3-fluorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide is CC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)NN=Cc1cccc(F)c1.
What is the InChIKey of N'-[(3-fluorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide?
The InChIKey is QZKLOWNJJPYWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-20(2,12-14-6-8-17(25)9-7-14)23-18(26)11-19(27)24-22-13-15-4-3-5-16(21)10-15/h3-10,13,25H,11-12H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N'-[(3-fluorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide?
N'-[(3-fluorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide has a molecular weight of 371.41 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-fluorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide is sourced from PubChem (CID 3139426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).