[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea

C17H15IN4O3 — CID 4669471

IUPAC[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea
SMILESCOc1cc(C=NNC(N)=O)cc(I)c1OCc1ccccc1C#N
InChIInChI=1S/C17H15IN4O3/c1-24-15-7-11(9-21-22-17(20)23)6-14(18)16(15)25-10-13-5-3-2-4-12(13)8-19/h2-7,9H,10H2,1H3,(H3,20,22,23)
InChIKeyPISHVYFVUJEVPU-UHFFFAOYSA-N
MW450.24 g/mol
LogP2.75
Rot. Bonds6

About [[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea

[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea (PubChem CID 4669471) has the molecular formula C17H15IN4O3 and a molecular weight of 450.24 g/mol. Its IUPAC name is [[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea
PubChem CID4669471
Molecular FormulaC17H15IN4O3
Molecular Weight450.24 g/mol
Exact Mass450.02
IUPAC Name[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea
SMILESCOc1cc(C=NNC(N)=O)cc(I)c1OCc1ccccc1C#N
InChIInChI=1S/C17H15IN4O3/c1-24-15-7-11(9-21-22-17(20)23)6-14(18)16(15)25-10-13-5-3-2-4-12(13)8-19/h2-7,9H,10H2,1H3,(H3,20,22,23)
InChIKeyPISHVYFVUJEVPU-UHFFFAOYSA-N
XLogP2.75
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.24
LogP ≤ 52.75
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 126373656
N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 3504760
N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 4015563
ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 1105513
N-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126261424
2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile
CID 5348924
N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126253275
N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-phenylbutanediamide
CID 4039203
2-chloro-N-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
CID 4013417
[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]urea
CID 110535239
(Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126234492
methyl (2R)-2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126104983

Frequently Asked Questions

What is the IUPAC name of [[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea?
The IUPAC name of [[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea (CID 4669471) is [[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea.
What is the SMILES notation for [[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea?
The canonical SMILES for [[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea is COc1cc(C=NNC(N)=O)cc(I)c1OCc1ccccc1C#N.
What is the InChIKey of [[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea?
The InChIKey is PISHVYFVUJEVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN4O3/c1-24-15-7-11(9-21-22-17(20)23)6-14(18)16(15)25-10-13-5-3-2-4-12(13)8-19/h2-7,9H,10H2,1H3,(H3,20,22,23).
What are the key properties of [[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea?
[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea has a molecular weight of 450.24 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea is sourced from PubChem (CID 4669471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).