2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide

C18H16BrN3O4 — CID 3996217

IUPAC2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)COc2ccc(Br)cc2)ccc1OCC#N
InChIInChI=1S/C18H16BrN3O4/c1-24-17-10-13(2-7-16(17)25-9-8-20)11-21-22-18(23)12-26-15-5-3-14(19)4-6-15/h2-7,10-11H,9,12H2,1H3,(H,22,23)
InChIKeyTURPXCWMSHDUKV-UHFFFAOYSA-N
MW418.25 g/mol
LogP2.89
Rot. Bonds8

About 2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide

2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide (PubChem CID 3996217) has the molecular formula C18H16BrN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide
PubChem CID3996217
Molecular FormulaC18H16BrN3O4
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC Name2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)COc2ccc(Br)cc2)ccc1OCC#N
InChIInChI=1S/C18H16BrN3O4/c1-24-17-10-13(2-7-16(17)25-9-8-20)11-21-22-18(23)12-26-15-5-3-14(19)4-6-15/h2-7,10-11H,9,12H2,1H3,(H,22,23)
InChIKeyTURPXCWMSHDUKV-UHFFFAOYSA-N
XLogP2.89
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-(3-fluorophenoxy)acetamide
CID 9242517
2-(4-bromophenoxy)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1180564
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4041679
[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6031801
N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 126382769
2-(4-bromophenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 19169684
3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide
CID 3886581
N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 5404952
4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 8982987
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 5393475
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 689639
2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 2306447

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide (CID 3996217) is 2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide is COc1cc(C=NNC(=O)COc2ccc(Br)cc2)ccc1OCC#N.
What is the InChIKey of 2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide?
The InChIKey is TURPXCWMSHDUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4/c1-24-17-10-13(2-7-16(17)25-9-8-20)11-21-22-18(23)12-26-15-5-3-14(19)4-6-15/h2-7,10-11H,9,12H2,1H3,(H,22,23).
What are the key properties of 2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide?
2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 418.25 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 3996217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).