1-(4-iodophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea

C17H19IN2O4 — CID 3547094

IUPAC1-(4-iodophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
SMILESCOc1cc(CNC(=O)Nc2ccc(I)cc2)cc(OC)c1OC
InChIInChI=1S/C17H19IN2O4/c1-22-14-8-11(9-15(23-2)16(14)24-3)10-19-17(21)20-13-6-4-12(18)5-7-13/h4-9H,10H2,1-3H3,(H2,19,20,21)
InChIKeyCKUJGVXPXIYXDQ-UHFFFAOYSA-N
MW442.25 g/mol
LogP3.64
Rot. Bonds6

About 1-(4-iodophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea

1-(4-iodophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea (PubChem CID 3547094) has the molecular formula C17H19IN2O4 and a molecular weight of 442.25 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-iodophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
PubChem CID3547094
Molecular FormulaC17H19IN2O4
Molecular Weight442.25 g/mol
Exact Mass442.04
IUPAC Name1-(4-iodophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
SMILESCOc1cc(CNC(=O)Nc2ccc(I)cc2)cc(OC)c1OC
InChIInChI=1S/C17H19IN2O4/c1-22-14-8-11(9-15(23-2)16(14)24-3)10-19-17(21)20-13-6-4-12(18)5-7-13/h4-9H,10H2,1-3H3,(H2,19,20,21)
InChIKeyCKUJGVXPXIYXDQ-UHFFFAOYSA-N
XLogP3.64
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.25
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 3774763
1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108866786
4-(propan-2-ylcarbamoylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 55822287
1-(2,4-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 51579250
1-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 23795256
2-[4-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]-N-methylacetamide
CID 38216970
methyl N-[4-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111376149
2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8786276
N-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4549362
1-(4-butylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38202852
1-(4-propan-2-yloxyphenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217169
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea?
The IUPAC name of 1-(4-iodophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea (CID 3547094) is 1-(4-iodophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(4-iodophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-(4-iodophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea is COc1cc(CNC(=O)Nc2ccc(I)cc2)cc(OC)c1OC.
What is the InChIKey of 1-(4-iodophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea?
The InChIKey is CKUJGVXPXIYXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN2O4/c1-22-14-8-11(9-15(23-2)16(14)24-3)10-19-17(21)20-13-6-4-12(18)5-7-13/h4-9H,10H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(4-iodophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea?
1-(4-iodophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea has a molecular weight of 442.25 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea is sourced from PubChem (CID 3547094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).