N-[(E)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide

C25H21BrN2O4 — CID 6874050

IUPACN-[(E)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
SMILESC#CCOc1ccc(Br)c(/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C25H21BrN2O4/c1-2-14-30-23-12-13-24(26)20(15-23)16-27-28-25(29)18-32-22-10-8-21(9-11-22)31-17-19-6-4-3-5-7-19/h1,3-13,15-16H,14,17-18H2,(H,28,29)/b27-16+
InChIKeyVZUPNXXYCNLTNL-JVWAILMASA-N
MW493.36 g/mol
LogP4.57
Rot. Bonds10

About N-[(E)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide

N-[(E)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide (PubChem CID 6874050) has the molecular formula C25H21BrN2O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is N-[(E)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
PubChem CID6874050
Molecular FormulaC25H21BrN2O4
Molecular Weight493.36 g/mol
Exact Mass492.07
IUPAC NameN-[(E)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
SMILESC#CCOc1ccc(Br)c(/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C25H21BrN2O4/c1-2-14-30-23-12-13-24(26)20(15-23)16-27-28-25(29)18-32-22-10-8-21(9-11-22)31-17-19-6-4-3-5-7-19/h1,3-13,15-16H,14,17-18H2,(H,28,29)/b27-16+
InChIKeyVZUPNXXYCNLTNL-JVWAILMASA-N
XLogP4.57
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-hydroxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
CID 135683134
2-(benzenesulfonamido)-N-[(Z)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 6083442
2-(4-phenylmethoxyphenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4259945
N-[(Z)-(2-bromophenyl)methylideneamino]-2-phenoxyacetamide
CID 5414432
N-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
CID 4260574
N-[(E)-(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 6874271
2-(3-bromophenoxy)-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19190475
[4-bromo-2-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060454
2-naphthalen-2-yloxy-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6041934
N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 4071784
2-(4-cyanophenoxy)-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 2392759
2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4232503

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide?
The IUPAC name of N-[(E)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide (CID 6874050) is N-[(E)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide?
The canonical SMILES for N-[(E)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide is C#CCOc1ccc(Br)c(/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of N-[(E)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide?
The InChIKey is VZUPNXXYCNLTNL-JVWAILMASA-N. The full InChI is InChI=1S/C25H21BrN2O4/c1-2-14-30-23-12-13-24(26)20(15-23)16-27-28-25(29)18-32-22-10-8-21(9-11-22)31-17-19-6-4-3-5-7-19/h1,3-13,15-16H,14,17-18H2,(H,28,29)/b27-16+.
What are the key properties of N-[(E)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide?
N-[(E)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide has a molecular weight of 493.36 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide is sourced from PubChem (CID 6874050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).