ethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate

C14H18BrN3O5 — CID 168533353

IUPACethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cc(Br)c(C=NNC(N)=O)cc1OC
InChIInChI=1S/C14H18BrN3O5/c1-4-22-13(19)8(2)23-12-6-10(15)9(5-11(12)21-3)7-17-18-14(16)20/h5-8H,4H2,1-3H3,(H3,16,18,20)
InChIKeySSQHLUJGSNSEEW-UHFFFAOYSA-N
MW388.22 g/mol
LogP1.79
Rot. Bonds7

About ethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate

ethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate (PubChem CID 168533353) has the molecular formula C14H18BrN3O5 and a molecular weight of 388.22 g/mol. Its IUPAC name is ethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate
PubChem CID168533353
Molecular FormulaC14H18BrN3O5
Molecular Weight388.22 g/mol
Exact Mass387.04
IUPAC Nameethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cc(Br)c(C=NNC(N)=O)cc1OC
InChIInChI=1S/C14H18BrN3O5/c1-4-22-13(19)8(2)23-12-6-10(15)9(5-11(12)21-3)7-17-18-14(16)20/h5-8H,4H2,1-3H3,(H3,16,18,20)
InChIKeySSQHLUJGSNSEEW-UHFFFAOYSA-N
XLogP1.79
TPSA112.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 51.79
H-Bond Donors ≤ 52
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-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 954154
[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea
CID 19617603
ethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate
CID 4997629
[(Z)-(4,5-dimethoxy-2-methylphenyl)methylideneamino]urea
CID 124643941
2-[5-bromo-4-[(Z)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 19655705
2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 19578401
methyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate
CID 42573582
[(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]urea
CID 19617566
[(Z)-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 126087766
[(Z)-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]urea
CID 126085472
2-[2-[[2-bromo-4-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621783
[(E)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]urea
CID 19617599

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate?
The IUPAC name of ethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate (CID 168533353) is ethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate.
What is the SMILES notation for ethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate?
The canonical SMILES for ethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate is CCOC(=O)C(C)Oc1cc(Br)c(C=NNC(N)=O)cc1OC.
What is the InChIKey of ethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate?
The InChIKey is SSQHLUJGSNSEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O5/c1-4-22-13(19)8(2)23-12-6-10(15)9(5-11(12)21-3)7-17-18-14(16)20/h5-8H,4H2,1-3H3,(H3,16,18,20).
What are the key properties of ethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate?
ethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate has a molecular weight of 388.22 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate is sourced from PubChem (CID 168533353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).