1-[(E)-(2,4-diiodo-6-prop-2-enoxyphenyl)methylideneamino]-3-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylideneamino]urea

C21H18I4N4O3 — CID 21214312

IUPAC1-[(E)-(2,4-diiodo-6-prop-2-enoxyphenyl)methylideneamino]-3-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylideneamino]urea
SMILESC=CCOc1cc(I)cc(I)c1/C=N/NC(=O)NN=Cc1cc(I)cc(I)c1OCC=C
InChIInChI=1S/C21H18I4N4O3/c1-3-5-31-19-10-15(23)8-17(24)16(19)12-27-29-21(30)28-26-11-13-7-14(22)9-18(25)20(13)32-6-4-2/h3-4,7-12H,1-2,5-6H2,(H2,28,29,30)/b26-11?,27-12+
InChIKeyPUUXWJWTHRIDNZ-GXKNSZKBSA-N
MW882.02 g/mol
LogP5.90
Rot. Bonds10

About 1-[(E)-(2,4-diiodo-6-prop-2-enoxyphenyl)methylideneamino]-3-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylideneamino]urea

1-[(E)-(2,4-diiodo-6-prop-2-enoxyphenyl)methylideneamino]-3-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylideneamino]urea (PubChem CID 21214312) has the molecular formula C21H18I4N4O3 and a molecular weight of 882.02 g/mol. Its IUPAC name is 1-[(E)-(2,4-diiodo-6-prop-2-enoxyphenyl)methylideneamino]-3-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-[(E)-(2,4-diiodo-6-prop-2-enoxyphenyl)methylideneamino]-3-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylideneamino]urea
PubChem CID21214312
Molecular FormulaC21H18I4N4O3
Molecular Weight882.02 g/mol
Exact Mass881.76
IUPAC Name1-[(E)-(2,4-diiodo-6-prop-2-enoxyphenyl)methylideneamino]-3-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylideneamino]urea
SMILESC=CCOc1cc(I)cc(I)c1/C=N/NC(=O)NN=Cc1cc(I)cc(I)c1OCC=C
InChIInChI=1S/C21H18I4N4O3/c1-3-5-31-19-10-15(23)8-17(24)16(19)12-27-29-21(30)28-26-11-13-7-14(22)9-18(25)20(13)32-6-4-2/h3-4,7-12H,1-2,5-6H2,(H2,28,29,30)/b26-11?,27-12+
InChIKeyPUUXWJWTHRIDNZ-GXKNSZKBSA-N
XLogP5.90
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.02
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(E)-(2,4-diiodo-6-prop-2-enoxyphenyl)methylideneamino]-3-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylideneamino]urea with MolForge

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Related Compounds

[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea
CID 168533303
1-(3,5-diiodo-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine
CID 46495196
N-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxybenzamide
CID 3927350
4-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 126329471
1-(2-hydroxy-4-iodo-6-prop-2-enoxyphenyl)ethanone
CID 155158282
N,N'-bis[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 6003774
N,N'-bis[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 4097295
4-phenyl-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 54788843
N,N'-bis[(2-prop-2-enoxyphenyl)methylideneamino]pentanediamide
CID 3634510
N-[(E)-[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657824
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126319007
4-chloro-N-[(Z)-[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide
CID 126197816

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,4-diiodo-6-prop-2-enoxyphenyl)methylideneamino]-3-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylideneamino]urea?
The IUPAC name of 1-[(E)-(2,4-diiodo-6-prop-2-enoxyphenyl)methylideneamino]-3-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylideneamino]urea (CID 21214312) is 1-[(E)-(2,4-diiodo-6-prop-2-enoxyphenyl)methylideneamino]-3-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-[(E)-(2,4-diiodo-6-prop-2-enoxyphenyl)methylideneamino]-3-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-[(E)-(2,4-diiodo-6-prop-2-enoxyphenyl)methylideneamino]-3-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylideneamino]urea is C=CCOc1cc(I)cc(I)c1/C=N/NC(=O)NN=Cc1cc(I)cc(I)c1OCC=C.
What is the InChIKey of 1-[(E)-(2,4-diiodo-6-prop-2-enoxyphenyl)methylideneamino]-3-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylideneamino]urea?
The InChIKey is PUUXWJWTHRIDNZ-GXKNSZKBSA-N. The full InChI is InChI=1S/C21H18I4N4O3/c1-3-5-31-19-10-15(23)8-17(24)16(19)12-27-29-21(30)28-26-11-13-7-14(22)9-18(25)20(13)32-6-4-2/h3-4,7-12H,1-2,5-6H2,(H2,28,29,30)/b26-11?,27-12+.
What are the key properties of 1-[(E)-(2,4-diiodo-6-prop-2-enoxyphenyl)methylideneamino]-3-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylideneamino]urea?
1-[(E)-(2,4-diiodo-6-prop-2-enoxyphenyl)methylideneamino]-3-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylideneamino]urea has a molecular weight of 882.02 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,4-diiodo-6-prop-2-enoxyphenyl)methylideneamino]-3-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 21214312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).