1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea

C22H18FI2N3O2 — CID 5222032

IUPAC1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NN=Cc1cc(I)c(OCc2cccc(F)c2)c(I)c1
InChIInChI=1S/C22H18FI2N3O2/c1-14-5-2-3-8-20(14)27-22(29)28-26-12-16-10-18(24)21(19(25)11-16)30-13-15-6-4-7-17(23)9-15/h2-12H,13H2,1H3,(H2,27,28,29)
InChIKeyLENDPXLADRQTSC-UHFFFAOYSA-N
MW629.21 g/mol
LogP6.08
Rot. Bonds6

About 1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea

1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 5222032) has the molecular formula C22H18FI2N3O2 and a molecular weight of 629.21 g/mol. Its IUPAC name is 1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea
PubChem CID5222032
Molecular FormulaC22H18FI2N3O2
Molecular Weight629.21 g/mol
Exact Mass628.95
IUPAC Name1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NN=Cc1cc(I)c(OCc2cccc(F)c2)c(I)c1
InChIInChI=1S/C22H18FI2N3O2/c1-14-5-2-3-8-20(14)27-22(29)28-26-12-16-10-18(24)21(19(25)11-16)30-13-15-6-4-7-17(23)9-15/h2-12H,13H2,1H3,(H2,27,28,29)
InChIKeyLENDPXLADRQTSC-UHFFFAOYSA-N
XLogP6.08
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.21
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3988071
1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5032044
methyl 2-[2,6-diiodo-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate
CID 3922281
1-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3903034
1-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 4590748
1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5038961
1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3636261
1-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5227027
N-[(E)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126250456
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3407013
1-(2-methylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]urea
CID 4309839
3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 3651381

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea (CID 5222032) is 1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NN=Cc1cc(I)c(OCc2cccc(F)c2)c(I)c1.
What is the InChIKey of 1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is LENDPXLADRQTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FI2N3O2/c1-14-5-2-3-8-20(14)27-22(29)28-26-12-16-10-18(24)21(19(25)11-16)30-13-15-6-4-7-17(23)9-15/h2-12H,13H2,1H3,(H2,27,28,29).
What are the key properties of 1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea?
1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 629.21 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 5222032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).