N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide

C22H16BrN3O3 — CID 51060649

IUPACN'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide
SMILESC#CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H16BrN3O3/c1-2-12-29-20-11-10-17(23)13-16(20)14-24-26-22(28)21(27)25-19-9-5-7-15-6-3-4-8-18(15)19/h1,3-11,13-14H,12H2,(H,25,27)(H,26,28)/b24-14+
InChIKeyWXNRMGQGCLUTNZ-ZVHZXABRSA-N
MW450.29 g/mol
LogP3.70
Rot. Bonds5

About N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide

N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide (PubChem CID 51060649) has the molecular formula C22H16BrN3O3 and a molecular weight of 450.29 g/mol. Its IUPAC name is N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide.

Molecular Properties

Compound NameN'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide
PubChem CID51060649
Molecular FormulaC22H16BrN3O3
Molecular Weight450.29 g/mol
Exact Mass449.04
IUPAC NameN'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide
SMILESC#CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H16BrN3O3/c1-2-12-29-20-11-10-17(23)13-16(20)14-24-26-22(28)21(27)25-19-9-5-7-15-6-3-4-8-18(15)19/h1,3-11,13-14H,12H2,(H,25,27)(H,26,28)/b24-14+
InChIKeyWXNRMGQGCLUTNZ-ZVHZXABRSA-N
XLogP3.70
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(2,5-dichlorophenyl)oxamide
CID 45054936
[4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4585412
N-(2-methoxyphenyl)-N'-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]oxamide
CID 51061190
N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide
CID 4522327
N-naphthalen-1-yl-N'-[(E)-(2-phenylmethoxyphenyl)methylideneamino]oxamide
CID 51060568
N'-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 94833552
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 21370809
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4638286
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126318733
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 6300994
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 6265616
[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]urea
CID 1370223

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide?
The IUPAC name of N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide (CID 51060649) is N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide.
What is the SMILES notation for N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide?
The canonical SMILES for N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide is C#CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide?
The InChIKey is WXNRMGQGCLUTNZ-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H16BrN3O3/c1-2-12-29-20-11-10-17(23)13-16(20)14-24-26-22(28)21(27)25-19-9-5-7-15-6-3-4-8-18(15)19/h1,3-11,13-14H,12H2,(H,25,27)(H,26,28)/b24-14+.
What are the key properties of N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide?
N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide has a molecular weight of 450.29 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide is sourced from PubChem (CID 51060649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).