N'-[(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide

C20H22BrN3O3 — CID 3969618

IUPACN'-[(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
SMILESCCOc1ccc(Br)cc1C=NNC(=O)CC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C20H22BrN3O3/c1-4-27-18-8-6-16(21)10-15(18)12-22-24-20(26)11-19(25)23-17-7-5-13(2)14(3)9-17/h5-10,12H,4,11H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyOUKSHHJURBFCTP-UHFFFAOYSA-N
MW432.32 g/mol
LogP3.94
Rot. Bonds7

About N'-[(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide

N'-[(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide (PubChem CID 3969618) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is N'-[(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
PubChem CID3969618
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC NameN'-[(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
SMILESCCOc1ccc(Br)cc1C=NNC(=O)CC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C20H22BrN3O3/c1-4-27-18-8-6-16(21)10-15(18)12-22-24-20(26)11-19(25)23-17-7-5-13(2)14(3)9-17/h5-10,12H,4,11H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyOUKSHHJURBFCTP-UHFFFAOYSA-N
XLogP3.94
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.94
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

N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 3312869
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3508807
N-[(E)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126263503
N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126255066
N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 126255065
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143803
N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3297181
N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-cyclopropyloxamide
CID 126274039
N-(3,4-dimethylphenyl)-N'-[(2-hydroxyphenyl)methylideneamino]propanediamide
CID 4554672
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 4680319
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide
CID 19208092
N-(3,4-dimethylphenyl)-N'-[(3-ethoxyphenyl)methylideneamino]propanediamide
CID 5021212

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide?
The IUPAC name of N'-[(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide (CID 3969618) is N'-[(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide.
What is the SMILES notation for N'-[(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide?
The canonical SMILES for N'-[(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide is CCOc1ccc(Br)cc1C=NNC(=O)CC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of N'-[(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide?
The InChIKey is OUKSHHJURBFCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c1-4-27-18-8-6-16(21)10-15(18)12-22-24-20(26)11-19(25)23-17-7-5-13(2)14(3)9-17/h5-10,12H,4,11H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N'-[(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide?
N'-[(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide has a molecular weight of 432.32 g/mol, XLogP of 3.94, 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-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide is sourced from PubChem (CID 3969618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).