[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea

C13H16BrN3O3 — CID 19617603

IUPAC[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea
SMILESC=CCOc1cc(Br)c(/C=N/NC(N)=O)cc1OCC
InChIInChI=1S/C13H16BrN3O3/c1-3-5-20-12-7-10(14)9(6-11(12)19-4-2)8-16-17-13(15)18/h3,6-8H,1,4-5H2,2H3,(H3,15,17,18)/b16-8+
InChIKeyLHZRSSUQRUAJDN-LZYBPNLTSA-N
MW342.19 g/mol
LogP2.41
Rot. Bonds7

About [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea

[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea (PubChem CID 19617603) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea
PubChem CID19617603
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea
SMILESC=CCOc1cc(Br)c(/C=N/NC(N)=O)cc1OCC
InChIInChI=1S/C13H16BrN3O3/c1-3-5-20-12-7-10(14)9(6-11(12)19-4-2)8-16-17-13(15)18/h3,6-8H,1,4-5H2,2H3,(H3,15,17,18)/b16-8+
InChIKeyLHZRSSUQRUAJDN-LZYBPNLTSA-N
XLogP2.41
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.41
H-Bond Donors ≤ 52
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'}

Analyze [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 19617604
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
[(E)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]urea
CID 19617599
1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea
CID 6276989
2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 168533283
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 954154
N-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methylaniline
CID 51415549
ethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate
CID 168533353
[(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 57360365
[(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]urea
CID 71670057
[(2,3-dibromo-5-ethoxy-4-propoxyphenyl)methylideneamino]urea
CID 168533287

Frequently Asked Questions

What is the IUPAC name of [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea?
The IUPAC name of [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea (CID 19617603) is [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea.
What is the SMILES notation for [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea?
The canonical SMILES for [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea is C=CCOc1cc(Br)c(/C=N/NC(N)=O)cc1OCC.
What is the InChIKey of [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea?
The InChIKey is LHZRSSUQRUAJDN-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-3-5-20-12-7-10(14)9(6-11(12)19-4-2)8-16-17-13(15)18/h3,6-8H,1,4-5H2,2H3,(H3,15,17,18)/b16-8+.
What are the key properties of [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea?
[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea has a molecular weight of 342.19 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 19617603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).