[2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate

C15H18INO3 — CID 2410507

IUPAC[2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)Nc1cccc(I)c1
InChIInChI=1S/C15H18INO3/c16-12-7-4-8-13(9-12)17-14(18)10-20-15(19)11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H,17,18)
InChIKeyUCNYSELODJDOPE-UHFFFAOYSA-N
MW387.22 g/mol
LogP3.35
Rot. Bonds4

About [2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate

[2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 2410507) has the molecular formula C15H18INO3 and a molecular weight of 387.22 g/mol. Its IUPAC name is [2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate
PubChem CID2410507
Molecular FormulaC15H18INO3
Molecular Weight387.22 g/mol
Exact Mass387.03
IUPAC Name[2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)Nc1cccc(I)c1
InChIInChI=1S/C15H18INO3/c16-12-7-4-8-13(9-12)17-14(18)10-20-15(19)11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H,17,18)
InChIKeyUCNYSELODJDOPE-UHFFFAOYSA-N
XLogP3.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 53.35
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-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717400
[2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 23912620
[2-(3-acetamidoanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863201
[2-(3-iodoanilino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2469091
ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 4818414
ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 46801115
[2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014515
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] cyclopropanecarboxylate
CID 35051099
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717421
[2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate
CID 23939818
[2-[4-(dimethylamino)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 3621562
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
CID 2577705

Frequently Asked Questions

What is the IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate?
The IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate (CID 2410507) is [2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate is O=C(COC(=O)C1CCCCC1)Nc1cccc(I)c1.
What is the InChIKey of [2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate?
The InChIKey is UCNYSELODJDOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO3/c16-12-7-4-8-13(9-12)17-14(18)10-20-15(19)11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H,17,18).
What are the key properties of [2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate?
[2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 387.22 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate is sourced from PubChem (CID 2410507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).