1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea

C24H24IN3O3 — CID 5032044

IUPAC1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCOc1cc(C=NNC(=O)Nc2ccccc2C)cc(I)c1OCc1cccc(C)c1
InChIInChI=1S/C24H24IN3O3/c1-16-7-6-9-18(11-16)15-31-23-20(25)12-19(13-22(23)30-3)14-26-28-24(29)27-21-10-5-4-8-17(21)2/h4-14H,15H2,1-3H3,(H2,27,28,29)
InChIKeyXZXMKIRZHRSWES-UHFFFAOYSA-N
MW529.38 g/mol
LogP5.65
Rot. Bonds7

About 1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea

1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 5032044) has the molecular formula C24H24IN3O3 and a molecular weight of 529.38 g/mol. Its IUPAC name is 1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
PubChem CID5032044
Molecular FormulaC24H24IN3O3
Molecular Weight529.38 g/mol
Exact Mass529.09
IUPAC Name1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCOc1cc(C=NNC(=O)Nc2ccccc2C)cc(I)c1OCc1cccc(C)c1
InChIInChI=1S/C24H24IN3O3/c1-16-7-6-9-18(11-16)15-31-23-20(25)12-19(13-22(23)30-3)14-26-28-24(29)27-21-10-5-4-8-17(21)2/h4-14H,15H2,1-3H3,(H2,27,28,29)
InChIKeyXZXMKIRZHRSWES-UHFFFAOYSA-N
XLogP5.65
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.38
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 4590748
1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5222032
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3407013
1-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3903034
3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 3651381
1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5092049
1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5234389
1-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 4020474
methyl 2-[2,6-diiodo-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate
CID 3922281
1-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3988071
N-[(E)-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126210731
N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 126368928

Frequently Asked Questions

What is the IUPAC name of 1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea (CID 5032044) is 1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea is COc1cc(C=NNC(=O)Nc2ccccc2C)cc(I)c1OCc1cccc(C)c1.
What is the InChIKey of 1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is XZXMKIRZHRSWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24IN3O3/c1-16-7-6-9-18(11-16)15-31-23-20(25)12-19(13-22(23)30-3)14-26-28-24(29)27-21-10-5-4-8-17(21)2/h4-14H,15H2,1-3H3,(H2,27,28,29).
What are the key properties of 1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea?
1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 529.38 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 5032044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).