2-(2,4-dibromo-6-methylphenoxy)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide

C19H18Br2N2O3 — CID 54788797

IUPAC2-(2,4-dibromo-6-methylphenoxy)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1ccccc1/C=N/NC(=O)COc1c(C)cc(Br)cc1Br
InChIInChI=1S/C19H18Br2N2O3/c1-3-8-25-17-7-5-4-6-14(17)11-22-23-18(24)12-26-19-13(2)9-15(20)10-16(19)21/h3-7,9-11H,1,8,12H2,2H3,(H,23,24)/b22-11+
InChIKeyIBYAVCHSEQVVIW-SSDVNMTOSA-N
MW482.17 g/mol
LogP4.61
Rot. Bonds8

About 2-(2,4-dibromo-6-methylphenoxy)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide

2-(2,4-dibromo-6-methylphenoxy)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide (PubChem CID 54788797) has the molecular formula C19H18Br2N2O3 and a molecular weight of 482.17 g/mol. Its IUPAC name is 2-(2,4-dibromo-6-methylphenoxy)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,4-dibromo-6-methylphenoxy)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide
PubChem CID54788797
Molecular FormulaC19H18Br2N2O3
Molecular Weight482.17 g/mol
Exact Mass479.97
IUPAC Name2-(2,4-dibromo-6-methylphenoxy)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1ccccc1/C=N/NC(=O)COc1c(C)cc(Br)cc1Br
InChIInChI=1S/C19H18Br2N2O3/c1-3-8-25-17-7-5-4-6-14(17)11-22-23-18(24)12-26-19-13(2)9-15(20)10-16(19)21/h3-7,9-11H,1,8,12H2,2H3,(H,23,24)/b22-11+
InChIKeyIBYAVCHSEQVVIW-SSDVNMTOSA-N
XLogP4.61
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.17
LogP ≤ 54.61
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'}

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Related Compounds

2-(2,6-dimethylphenoxy)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 54788834
2-(2-methylphenoxy)-N-[(2-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 2251128
2-phenoxy-N-[(2-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 5131254
2-naphthalen-1-yloxy-N-[(2-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 5146586
N,N'-bis[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 6003774
N-[(Z)-(2-methoxyphenyl)methylideneamino]-2-(2,4,6-trimethylphenoxy)acetamide
CID 5407844
N,N'-bis[(2-prop-2-enoxyphenyl)methylideneamino]pentanediamide
CID 3634510
2-(2,4-dibromo-6-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135560414
2-(4-butoxyphenoxy)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 6265120
2-(4-butoxyphenoxy)-N-[(2-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 5081383
2-[2,4-dibromo-6-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6300600
[2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6090277

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromo-6-methylphenoxy)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2,4-dibromo-6-methylphenoxy)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide (CID 54788797) is 2-(2,4-dibromo-6-methylphenoxy)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,4-dibromo-6-methylphenoxy)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,4-dibromo-6-methylphenoxy)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide is C=CCOc1ccccc1/C=N/NC(=O)COc1c(C)cc(Br)cc1Br.
What is the InChIKey of 2-(2,4-dibromo-6-methylphenoxy)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide?
The InChIKey is IBYAVCHSEQVVIW-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H18Br2N2O3/c1-3-8-25-17-7-5-4-6-14(17)11-22-23-18(24)12-26-19-13(2)9-15(20)10-16(19)21/h3-7,9-11H,1,8,12H2,2H3,(H,23,24)/b22-11+.
What are the key properties of 2-(2,4-dibromo-6-methylphenoxy)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide?
2-(2,4-dibromo-6-methylphenoxy)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide has a molecular weight of 482.17 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromo-6-methylphenoxy)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 54788797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).