1-[5-iodo-4-methyl-2-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]ethanone

C14H18INO — CID 170257829

IUPAC1-[5-iodo-4-methyl-2-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]ethanone
SMILESC/N=C(/c1cc(C)c(I)cc1C(C)=O)C(C)C
InChIInChI=1S/C14H18INO/c1-8(2)14(16-5)12-6-9(3)13(15)7-11(12)10(4)17/h6-8H,1-5H3/b16-14+
InChIKeyUKYZULYMXFIPED-JQIJEIRASA-N
MW343.21 g/mol
LogP3.88
Rot. Bonds3

About 1-[5-iodo-4-methyl-2-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]ethanone

1-[5-iodo-4-methyl-2-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]ethanone (PubChem CID 170257829) has the molecular formula C14H18INO and a molecular weight of 343.21 g/mol. Its IUPAC name is 1-[5-iodo-4-methyl-2-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-iodo-4-methyl-2-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]ethanone
PubChem CID170257829
Molecular FormulaC14H18INO
Molecular Weight343.21 g/mol
Exact Mass343.04
IUPAC Name1-[5-iodo-4-methyl-2-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]ethanone
SMILESC/N=C(/c1cc(C)c(I)cc1C(C)=O)C(C)C
InChIInChI=1S/C14H18INO/c1-8(2)14(16-5)12-6-9(3)13(15)7-11(12)10(4)17/h6-8H,1-5H3/b16-14+
InChIKeyUKYZULYMXFIPED-JQIJEIRASA-N
XLogP3.88
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-5-iodo-4-methylphenyl)ethanone
CID 131596572
1-(2-hydroxy-4-iodo-5-methylphenyl)ethanone
CID 58207836
1-(2-fluoro-4-iodo-5-methylphenyl)ethanone
CID 171022676
5-iodo-2,4-dimethylbenzoic acid
CID 23091875
1-(5-fluoro-4-iodo-2-methylphenyl)ethanone
CID 171022798
1-(5-bromo-2-iodo-4-methylphenyl)ethanone
CID 131429614
1-(2-acetyl-4-methylphenyl)-2-methylpropan-1-one
CID 177054489
2-chloro-1-(5-iodo-2,4-dimethylphenyl)ethanone
CID 171002229
7-iodo-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 22054488
1-(2-hydroxy-3-iodo-5-methylphenyl)ethanone
CID 15495651
1-(2,3,4-trihydroxy-5-methylphenyl)ethanone
CID 56838439
1-(4,5-dimethyl-2-sulfanylphenyl)ethanone
CID 130137149

Frequently Asked Questions

What is the IUPAC name of 1-[5-iodo-4-methyl-2-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]ethanone?
The IUPAC name of 1-[5-iodo-4-methyl-2-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]ethanone (CID 170257829) is 1-[5-iodo-4-methyl-2-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-iodo-4-methyl-2-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]ethanone?
The canonical SMILES for 1-[5-iodo-4-methyl-2-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]ethanone is C/N=C(/c1cc(C)c(I)cc1C(C)=O)C(C)C.
What is the InChIKey of 1-[5-iodo-4-methyl-2-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]ethanone?
The InChIKey is UKYZULYMXFIPED-JQIJEIRASA-N. The full InChI is InChI=1S/C14H18INO/c1-8(2)14(16-5)12-6-9(3)13(15)7-11(12)10(4)17/h6-8H,1-5H3/b16-14+.
What are the key properties of 1-[5-iodo-4-methyl-2-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]ethanone?
1-[5-iodo-4-methyl-2-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]ethanone has a molecular weight of 343.21 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-iodo-4-methyl-2-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]ethanone is sourced from PubChem (CID 170257829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).