N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide

C18H15BrIN3O2 — CID 126272280

IUPACN-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
SMILESC#CCOc1ccc(Br)cc1/C=N\NC(=O)CNc1ccc(I)cc1
InChIInChI=1S/C18H15BrIN3O2/c1-2-9-25-17-8-3-14(19)10-13(17)11-22-23-18(24)12-21-16-6-4-15(20)5-7-16/h1,3-8,10-11,21H,9,12H2,(H,23,24)/b22-11-
InChIKeyJRCGNKORQCBHQL-JJFYIABZSA-N
MW512.15 g/mol
LogP3.63
Rot. Bonds7

About N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide

N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide (PubChem CID 126272280) has the molecular formula C18H15BrIN3O2 and a molecular weight of 512.15 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
PubChem CID126272280
Molecular FormulaC18H15BrIN3O2
Molecular Weight512.15 g/mol
Exact Mass510.94
IUPAC NameN-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
SMILESC#CCOc1ccc(Br)cc1/C=N\NC(=O)CNc1ccc(I)cc1
InChIInChI=1S/C18H15BrIN3O2/c1-2-9-25-17-8-3-14(19)10-13(17)11-22-23-18(24)12-21-16-6-4-15(20)5-7-16/h1,3-8,10-11,21H,9,12H2,(H,23,24)/b22-11-
InChIKeyJRCGNKORQCBHQL-JJFYIABZSA-N
XLogP3.63
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.15
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 126226134
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 21370809
N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126366009
N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 98097976
2-anilino-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 2824721
N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 45055081
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)acetamide
CID 4573568
N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3678693
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-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide
CID 4522327
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 6265616

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide?
The IUPAC name of N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide (CID 126272280) is N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide.
What is the SMILES notation for N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide?
The canonical SMILES for N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide is C#CCOc1ccc(Br)cc1/C=N\NC(=O)CNc1ccc(I)cc1.
What is the InChIKey of N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide?
The InChIKey is JRCGNKORQCBHQL-JJFYIABZSA-N. The full InChI is InChI=1S/C18H15BrIN3O2/c1-2-9-25-17-8-3-14(19)10-13(17)11-22-23-18(24)12-21-16-6-4-15(20)5-7-16/h1,3-8,10-11,21H,9,12H2,(H,23,24)/b22-11-.
What are the key properties of N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide?
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide has a molecular weight of 512.15 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide is sourced from PubChem (CID 126272280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).