ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-4-carboxylate

C16H21IN2O3 — CID 4818414

IUPACethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)Nc2cccc(I)c2)CC1
InChIInChI=1S/C16H21IN2O3/c1-2-22-16(21)12-6-8-19(9-7-12)11-15(20)18-14-5-3-4-13(17)10-14/h3-5,10,12H,2,6-9,11H2,1H3,(H,18,20)
InChIKeyOBPVLKLGABITDY-UHFFFAOYSA-N
MW416.26 g/mol
LogP2.50
Rot. Bonds5

About ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-4-carboxylate

ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 4818414) has the molecular formula C16H21IN2O3 and a molecular weight of 416.26 g/mol. Its IUPAC name is ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-4-carboxylate
PubChem CID4818414
Molecular FormulaC16H21IN2O3
Molecular Weight416.26 g/mol
Exact Mass416.06
IUPAC Nameethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)Nc2cccc(I)c2)CC1
InChIInChI=1S/C16H21IN2O3/c1-2-22-16(21)12-6-8-19(9-7-12)11-15(20)18-14-5-3-4-13(17)10-14/h3-5,10,12H,2,6-9,11H2,1H3,(H,18,20)
InChIKeyOBPVLKLGABITDY-UHFFFAOYSA-N
XLogP2.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 46801115
ethyl 1-[2-oxo-2-(3-phenylmethoxyanilino)ethyl]piperidine-4-carboxylate
CID 54837787
ethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 54837939
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(3-iodophenyl)acetamide
CID 78962531
ethyl 1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperidine-4-carboxylate
CID 54837905
ethyl 1-[2-[4-(ethylcarbamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 54840557
ethyl 1-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931262
2-(3,4-dihydroxypyrrolidin-1-yl)-N-(3-iodophenyl)acetamide
CID 106672965
[2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2410507
2-(3-aminopiperidin-1-yl)-N-(3-iodophenyl)acetamide;hydrochloride
CID 119910140
ethyl 1-[2-(2,4-dichloroanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 4818406
ethyl 1-[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931532

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-4-carboxylate (CID 4818414) is ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)Nc2cccc(I)c2)CC1.
What is the InChIKey of ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is OBPVLKLGABITDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IN2O3/c1-2-22-16(21)12-6-8-19(9-7-12)11-15(20)18-14-5-3-4-13(17)10-14/h3-5,10,12H,2,6-9,11H2,1H3,(H,18,20).
What are the key properties of ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 416.26 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 4818414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).