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

C16H21IN2O3 — CID 46801115

IUPACethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)Nc2cccc(I)c2)C1
InChIInChI=1S/C16H21IN2O3/c1-2-22-16(21)12-5-4-8-19(10-12)11-15(20)18-14-7-3-6-13(17)9-14/h3,6-7,9,12H,2,4-5,8,10-11H2,1H3,(H,18,20)
InChIKeyOXBNHVNRWJLOSL-UHFFFAOYSA-N
MW416.26 g/mol
LogP2.50
Rot. Bonds5

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

ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 46801115) 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-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
PubChem CID46801115
Molecular FormulaC16H21IN2O3
Molecular Weight416.26 g/mol
Exact Mass416.06
IUPAC Nameethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)Nc2cccc(I)c2)C1
InChIInChI=1S/C16H21IN2O3/c1-2-22-16(21)12-5-4-8-19(10-12)11-15(20)18-14-7-3-6-13(17)9-14/h3,6-7,9,12H,2,4-5,8,10-11H2,1H3,(H,18,20)
InChIKeyOXBNHVNRWJLOSL-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-4-carboxylate
CID 4818414
ethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8561487
ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532743
ethyl (3R)-1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533163
ethyl (3S)-1-[2-(4-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533005
ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 739964
2-(3-aminopiperidin-1-yl)-N-(3-iodophenyl)acetamide;hydrochloride
CID 119910140
N-(3-iodophenyl)-2-[3-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119919334
ethyl 1-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperidine-3-carboxylate
CID 4525369
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
ethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 16554734
ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8014435

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate (CID 46801115) is ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CC(=O)Nc2cccc(I)c2)C1.
What is the InChIKey of ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is OXBNHVNRWJLOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IN2O3/c1-2-22-16(21)12-5-4-8-19(10-12)11-15(20)18-14-7-3-6-13(17)9-14/h3,6-7,9,12H,2,4-5,8,10-11H2,1H3,(H,18,20).
What are the key properties of ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate?
ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-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-3-carboxylate is sourced from PubChem (CID 46801115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).