N'-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide

C19H19BrFN3O3 — CID 4665681

IUPACN'-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
SMILESCC(C)Oc1ccc(Br)cc1C=NNC(=O)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H19BrFN3O3/c1-12(2)27-17-8-3-14(20)9-13(17)11-22-24-19(26)10-18(25)23-16-6-4-15(21)5-7-16/h3-9,11-12H,10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyPHDUASONKLUTGT-UHFFFAOYSA-N
MW436.28 g/mol
LogP3.85
Rot. Bonds7

About N'-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide

N'-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide (PubChem CID 4665681) has the molecular formula C19H19BrFN3O3 and a molecular weight of 436.28 g/mol. Its IUPAC name is N'-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
PubChem CID4665681
Molecular FormulaC19H19BrFN3O3
Molecular Weight436.28 g/mol
Exact Mass435.06
IUPAC NameN'-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
SMILESCC(C)Oc1ccc(Br)cc1C=NNC(=O)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H19BrFN3O3/c1-12(2)27-17-8-3-14(20)9-13(17)11-22-24-19(26)10-18(25)23-16-6-4-15(21)5-7-16/h3-9,11-12H,10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyPHDUASONKLUTGT-UHFFFAOYSA-N
XLogP3.85
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 53.85
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'}

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Related Compounds

1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea
CID 6875439
N-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 4309026
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3508807
N-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 92657844
N-(3-chloro-4-methylphenyl)-N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]propanediamide
CID 4008012
N'-[(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 3969618
N'-[(2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3938383
N-(4-fluorophenyl)-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108954811
N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3937542
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 3312869
N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3297181
N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126366009

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide?
The IUPAC name of N'-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide (CID 4665681) is N'-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide?
The canonical SMILES for N'-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide is CC(C)Oc1ccc(Br)cc1C=NNC(=O)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N'-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide?
The InChIKey is PHDUASONKLUTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3O3/c1-12(2)27-17-8-3-14(20)9-13(17)11-22-24-19(26)10-18(25)23-16-6-4-15(21)5-7-16/h3-9,11-12H,10H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N'-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide?
N'-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide has a molecular weight of 436.28 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide is sourced from PubChem (CID 4665681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).