[2-(2-iodoanilino)-2-oxoethyl] 4-cyclohexylbutanoate

C18H24INO3 — CID 18293041

IUPAC[2-(2-iodoanilino)-2-oxoethyl] 4-cyclohexylbutanoate
SMILESO=C(COC(=O)CCCC1CCCCC1)Nc1ccccc1I
InChIInChI=1S/C18H24INO3/c19-15-10-4-5-11-16(15)20-17(21)13-23-18(22)12-6-9-14-7-2-1-3-8-14/h4-5,10-11,14H,1-3,6-9,12-13H2,(H,20,21)
InChIKeyVRZVTUNCIJZHHK-UHFFFAOYSA-N
MW429.30 g/mol
LogP4.52
Rot. Bonds7

About [2-(2-iodoanilino)-2-oxoethyl] 4-cyclohexylbutanoate

[2-(2-iodoanilino)-2-oxoethyl] 4-cyclohexylbutanoate (PubChem CID 18293041) has the molecular formula C18H24INO3 and a molecular weight of 429.30 g/mol. Its IUPAC name is [2-(2-iodoanilino)-2-oxoethyl] 4-cyclohexylbutanoate.

Molecular Properties

Compound Name[2-(2-iodoanilino)-2-oxoethyl] 4-cyclohexylbutanoate
PubChem CID18293041
Molecular FormulaC18H24INO3
Molecular Weight429.30 g/mol
Exact Mass429.08
IUPAC Name[2-(2-iodoanilino)-2-oxoethyl] 4-cyclohexylbutanoate
SMILESO=C(COC(=O)CCCC1CCCCC1)Nc1ccccc1I
InChIInChI=1S/C18H24INO3/c19-15-10-4-5-11-16(15)20-17(21)13-23-18(22)12-6-9-14-7-2-1-3-8-14/h4-5,10-11,14H,1-3,6-9,12-13H2,(H,20,21)
InChIKeyVRZVTUNCIJZHHK-UHFFFAOYSA-N
XLogP4.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-cyclohexylbutanoate
CID 55307493
[2-(4-carbamoylanilino)-2-oxoethyl] 4-cyclohexylbutanoate
CID 7554876
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-cyclohexylbutanoate
CID 7149751
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2521687
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-cyclohexylbutanoate
CID 7554889
2-cyclobutyl-N-(2-iodophenyl)acetamide
CID 103706273
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-cyclohexylbutanoate
CID 7554863
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 9197040
phenacyl 11-cycloheptyl(1113C)undecanoate
CID 10549123
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751603
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 4-cyclohexylbutanoate
CID 24567250
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 8815750

Frequently Asked Questions

What is the IUPAC name of [2-(2-iodoanilino)-2-oxoethyl] 4-cyclohexylbutanoate?
The IUPAC name of [2-(2-iodoanilino)-2-oxoethyl] 4-cyclohexylbutanoate (CID 18293041) is [2-(2-iodoanilino)-2-oxoethyl] 4-cyclohexylbutanoate.
What is the SMILES notation for [2-(2-iodoanilino)-2-oxoethyl] 4-cyclohexylbutanoate?
The canonical SMILES for [2-(2-iodoanilino)-2-oxoethyl] 4-cyclohexylbutanoate is O=C(COC(=O)CCCC1CCCCC1)Nc1ccccc1I.
What is the InChIKey of [2-(2-iodoanilino)-2-oxoethyl] 4-cyclohexylbutanoate?
The InChIKey is VRZVTUNCIJZHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24INO3/c19-15-10-4-5-11-16(15)20-17(21)13-23-18(22)12-6-9-14-7-2-1-3-8-14/h4-5,10-11,14H,1-3,6-9,12-13H2,(H,20,21).
What are the key properties of [2-(2-iodoanilino)-2-oxoethyl] 4-cyclohexylbutanoate?
[2-(2-iodoanilino)-2-oxoethyl] 4-cyclohexylbutanoate has a molecular weight of 429.30 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-iodoanilino)-2-oxoethyl] 4-cyclohexylbutanoate is sourced from PubChem (CID 18293041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).