N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(2,5-dichlorophenyl)oxamide

C18H12BrCl2N3O3 — CID 45054936

IUPACN'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(2,5-dichlorophenyl)oxamide
SMILESC#CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H12BrCl2N3O3/c1-2-7-27-16-6-3-12(19)8-11(16)10-22-24-18(26)17(25)23-15-9-13(20)4-5-14(15)21/h1,3-6,8-10H,7H2,(H,23,25)(H,24,26)/b22-10+
InChIKeyNGQITWJGTNWCPF-LSHDLFTRSA-N
MW469.12 g/mol
LogP3.86
Rot. Bonds5

About N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(2,5-dichlorophenyl)oxamide

N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(2,5-dichlorophenyl)oxamide (PubChem CID 45054936) has the molecular formula C18H12BrCl2N3O3 and a molecular weight of 469.12 g/mol. Its IUPAC name is N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(2,5-dichlorophenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(2,5-dichlorophenyl)oxamide
PubChem CID45054936
Molecular FormulaC18H12BrCl2N3O3
Molecular Weight469.12 g/mol
Exact Mass466.94
IUPAC NameN'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(2,5-dichlorophenyl)oxamide
SMILESC#CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H12BrCl2N3O3/c1-2-7-27-16-6-3-12(19)8-11(16)10-22-24-18(26)17(25)23-15-9-13(20)4-5-14(15)21/h1,3-6,8-10H,7H2,(H,23,25)(H,24,26)/b22-10+
InChIKeyNGQITWJGTNWCPF-LSHDLFTRSA-N
XLogP3.86
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.12
LogP ≤ 53.86
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-naphthalen-1-yloxamide
CID 51060649
N'-[(5-bromo-2-methoxyphenyl)methylideneamino]-N-(4-chloro-2-methylphenyl)oxamide
CID 4159883
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4638286
N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide
CID 2293690
N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-chlorophenyl)oxamide
CID 126157709
N-(2,5-dichlorophenyl)-N'-[(2,3-dichlorophenyl)methylideneamino]oxamide
CID 3336586
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126318733
N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide
CID 4522327
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 6300994
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 126272280
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] 3,4-dimethoxybenzoate
CID 3563425

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(2,5-dichlorophenyl)oxamide?
The IUPAC name of N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(2,5-dichlorophenyl)oxamide (CID 45054936) is N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(2,5-dichlorophenyl)oxamide.
What is the SMILES notation for N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(2,5-dichlorophenyl)oxamide?
The canonical SMILES for N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(2,5-dichlorophenyl)oxamide is C#CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(2,5-dichlorophenyl)oxamide?
The InChIKey is NGQITWJGTNWCPF-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H12BrCl2N3O3/c1-2-7-27-16-6-3-12(19)8-11(16)10-22-24-18(26)17(25)23-15-9-13(20)4-5-14(15)21/h1,3-6,8-10H,7H2,(H,23,25)(H,24,26)/b22-10+.
What are the key properties of N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(2,5-dichlorophenyl)oxamide?
N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(2,5-dichlorophenyl)oxamide has a molecular weight of 469.12 g/mol, XLogP of 3.86, 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-(2,5-dichlorophenyl)oxamide is sourced from PubChem (CID 45054936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).