2-methyl-N-[3-(1,1,2,2-tetraiodoethyl)phenyl]propanamide

C12H13I4NO — CID 139297247

IUPAC2-methyl-N-[3-(1,1,2,2-tetraiodoethyl)phenyl]propanamide
SMILESCC(C)C(=O)Nc1cccc(C(I)(I)C(I)I)c1
InChIInChI=1S/C12H13I4NO/c1-7(2)10(18)17-9-5-3-4-8(6-9)12(15,16)11(13)14/h3-7,11H,1-2H3,(H,17,18)
InChIKeyVXMIWXHWQCIZTO-UHFFFAOYSA-N
MW694.86 g/mol
LogP5.50
Rot. Bonds4

About 2-methyl-N-[3-(1,1,2,2-tetraiodoethyl)phenyl]propanamide

2-methyl-N-[3-(1,1,2,2-tetraiodoethyl)phenyl]propanamide (PubChem CID 139297247) has the molecular formula C12H13I4NO and a molecular weight of 694.86 g/mol. Its IUPAC name is 2-methyl-N-[3-(1,1,2,2-tetraiodoethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-(1,1,2,2-tetraiodoethyl)phenyl]propanamide
PubChem CID139297247
Molecular FormulaC12H13I4NO
Molecular Weight694.86 g/mol
Exact Mass694.72
IUPAC Name2-methyl-N-[3-(1,1,2,2-tetraiodoethyl)phenyl]propanamide
SMILESCC(C)C(=O)Nc1cccc(C(I)(I)C(I)I)c1
InChIInChI=1S/C12H13I4NO/c1-7(2)10(18)17-9-5-3-4-8(6-9)12(15,16)11(13)14/h3-7,11H,1-2H3,(H,17,18)
InChIKeyVXMIWXHWQCIZTO-UHFFFAOYSA-N
XLogP5.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 134337067
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ethane;2-methyl-N-(3-methylphenyl)propanamide
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N-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]-2-methylpropanamide;hydrochloride
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3,3-dimethyl-N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 39130919
2-methyl-N-[3-[1-(methylamino)ethyl]phenyl]propanamide
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N-[3-(aminomethyl)phenyl]-2-methylpropanamide
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2-methyl-N-[3-(2-methylprop-2-enoylamino)phenyl]propanamide
CID 102248474
2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
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CID 18870141

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(1,1,2,2-tetraiodoethyl)phenyl]propanamide?
The IUPAC name of 2-methyl-N-[3-(1,1,2,2-tetraiodoethyl)phenyl]propanamide (CID 139297247) is 2-methyl-N-[3-(1,1,2,2-tetraiodoethyl)phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[3-(1,1,2,2-tetraiodoethyl)phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[3-(1,1,2,2-tetraiodoethyl)phenyl]propanamide is CC(C)C(=O)Nc1cccc(C(I)(I)C(I)I)c1.
What is the InChIKey of 2-methyl-N-[3-(1,1,2,2-tetraiodoethyl)phenyl]propanamide?
The InChIKey is VXMIWXHWQCIZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13I4NO/c1-7(2)10(18)17-9-5-3-4-8(6-9)12(15,16)11(13)14/h3-7,11H,1-2H3,(H,17,18).
What are the key properties of 2-methyl-N-[3-(1,1,2,2-tetraiodoethyl)phenyl]propanamide?
2-methyl-N-[3-(1,1,2,2-tetraiodoethyl)phenyl]propanamide has a molecular weight of 694.86 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(1,1,2,2-tetraiodoethyl)phenyl]propanamide is sourced from PubChem (CID 139297247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).