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

C21H19BrN2O3 — CID 6265616

IUPACN-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
SMILESC#CCOc1ccc(Br)cc1/C=N\NC(=O)COc1ccccc1CC=C
InChIInChI=1S/C21H19BrN2O3/c1-3-7-16-8-5-6-9-19(16)27-15-21(25)24-23-14-17-13-18(22)10-11-20(17)26-12-4-2/h2-3,5-6,8-11,13-14H,1,7,12,15H2,(H,24,25)/b23-14-
InChIKeySZWGNPNJZKYOHM-UCQKPKSFSA-N
MW427.30 g/mol
LogP3.72
Rot. Bonds9

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

N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide (PubChem CID 6265616) has the molecular formula C21H19BrN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
PubChem CID6265616
Molecular FormulaC21H19BrN2O3
Molecular Weight427.30 g/mol
Exact Mass426.06
IUPAC NameN-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
SMILESC#CCOc1ccc(Br)cc1/C=N\NC(=O)COc1ccccc1CC=C
InChIInChI=1S/C21H19BrN2O3/c1-3-7-16-8-5-6-9-19(16)27-15-21(25)24-23-14-17-13-18(22)10-11-20(17)26-12-4-2/h2-3,5-6,8-11,13-14H,1,7,12,15H2,(H,24,25)/b23-14-
InChIKeySZWGNPNJZKYOHM-UCQKPKSFSA-N
XLogP3.72
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(2-prop-2-enylphenoxy)-N-[(2-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 5188168
[4-bromo-2-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3597186
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 3628183
N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide
CID 4522327
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 21370809
N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 136782137
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-hydroxyphenoxy)acetamide
CID 136732387
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 126272280
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 126226134
N,N'-bis[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 4097295
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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide?
The IUPAC name of N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide (CID 6265616) is N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide.
What is the SMILES notation for N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide?
The canonical SMILES for N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide is C#CCOc1ccc(Br)cc1/C=N\NC(=O)COc1ccccc1CC=C.
What is the InChIKey of N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide?
The InChIKey is SZWGNPNJZKYOHM-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H19BrN2O3/c1-3-7-16-8-5-6-9-19(16)27-15-21(25)24-23-14-17-13-18(22)10-11-20(17)26-12-4-2/h2-3,5-6,8-11,13-14H,1,7,12,15H2,(H,24,25)/b23-14-.
What are the key properties of N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide?
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide has a molecular weight of 427.30 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 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-(2-prop-2-enylphenoxy)acetamide is sourced from PubChem (CID 6265616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).