3-(4-butoxy-3-ethoxyphenyl)-N-(4-iodo-2-methylphenyl)propanamide

C22H28INO3 — CID 2071824

IUPAC3-(4-butoxy-3-ethoxyphenyl)-N-(4-iodo-2-methylphenyl)propanamide
SMILESCCCCOc1ccc(CCC(=O)Nc2ccc(I)cc2C)cc1OCC
InChIInChI=1S/C22H28INO3/c1-4-6-13-27-20-11-7-17(15-21(20)26-5-2)8-12-22(25)24-19-10-9-18(23)14-16(19)3/h7,9-11,14-15H,4-6,8,12-13H2,1-3H3,(H,24,25)
InChIKeyXVFFCXPESRUISI-UHFFFAOYSA-N
MW481.37 g/mol
LogP5.75
Rot. Bonds10

About 3-(4-butoxy-3-ethoxyphenyl)-N-(4-iodo-2-methylphenyl)propanamide

3-(4-butoxy-3-ethoxyphenyl)-N-(4-iodo-2-methylphenyl)propanamide (PubChem CID 2071824) has the molecular formula C22H28INO3 and a molecular weight of 481.37 g/mol. Its IUPAC name is 3-(4-butoxy-3-ethoxyphenyl)-N-(4-iodo-2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(4-butoxy-3-ethoxyphenyl)-N-(4-iodo-2-methylphenyl)propanamide
PubChem CID2071824
Molecular FormulaC22H28INO3
Molecular Weight481.37 g/mol
Exact Mass481.11
IUPAC Name3-(4-butoxy-3-ethoxyphenyl)-N-(4-iodo-2-methylphenyl)propanamide
SMILESCCCCOc1ccc(CCC(=O)Nc2ccc(I)cc2C)cc1OCC
InChIInChI=1S/C22H28INO3/c1-4-6-13-27-20-11-7-17(15-21(20)26-5-2)8-12-22(25)24-19-10-9-18(23)14-16(19)3/h7,9-11,14-15H,4-6,8,12-13H2,1-3H3,(H,24,25)
InChIKeyXVFFCXPESRUISI-UHFFFAOYSA-N
XLogP5.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.37
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butoxy-3-ethoxyphenyl)-N-(2,5-dimethylphenyl)propanamide
CID 2071769
3-(4-ethoxy-3-methoxyphenyl)-N-(4-iodophenyl)propanamide
CID 19221776
3-(3,4-diethoxyphenyl)-N-(2,5-dimethoxyphenyl)propanamide
CID 92677057
methyl 3-[3-(3,4-diethoxyphenyl)propanoylamino]-4-methylbenzoate
CID 92671993
diethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19236940
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860180
N-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide
CID 2071811
ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19236939
2-[3-(3,4-diethoxyphenyl)propanoylamino]benzamide
CID 30395458
3-(4-butoxy-3-ethoxyphenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 19236968
(4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
CID 2071877
ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 19236953

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxy-3-ethoxyphenyl)-N-(4-iodo-2-methylphenyl)propanamide?
The IUPAC name of 3-(4-butoxy-3-ethoxyphenyl)-N-(4-iodo-2-methylphenyl)propanamide (CID 2071824) is 3-(4-butoxy-3-ethoxyphenyl)-N-(4-iodo-2-methylphenyl)propanamide.
What is the SMILES notation for 3-(4-butoxy-3-ethoxyphenyl)-N-(4-iodo-2-methylphenyl)propanamide?
The canonical SMILES for 3-(4-butoxy-3-ethoxyphenyl)-N-(4-iodo-2-methylphenyl)propanamide is CCCCOc1ccc(CCC(=O)Nc2ccc(I)cc2C)cc1OCC.
What is the InChIKey of 3-(4-butoxy-3-ethoxyphenyl)-N-(4-iodo-2-methylphenyl)propanamide?
The InChIKey is XVFFCXPESRUISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28INO3/c1-4-6-13-27-20-11-7-17(15-21(20)26-5-2)8-12-22(25)24-19-10-9-18(23)14-16(19)3/h7,9-11,14-15H,4-6,8,12-13H2,1-3H3,(H,24,25).
What are the key properties of 3-(4-butoxy-3-ethoxyphenyl)-N-(4-iodo-2-methylphenyl)propanamide?
3-(4-butoxy-3-ethoxyphenyl)-N-(4-iodo-2-methylphenyl)propanamide has a molecular weight of 481.37 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxy-3-ethoxyphenyl)-N-(4-iodo-2-methylphenyl)propanamide is sourced from PubChem (CID 2071824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).