2-(diethylamino)ethyl 2-(1-adamantyl)acetate;iodoethane

C20H36INO2 — CID 23620960

IUPAC2-(diethylamino)ethyl 2-(1-adamantyl)acetate;iodoethane
SMILESCCI.CCN(CC)CCOC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H31NO2.C2H5I/c1-3-19(4-2)5-6-21-17(20)13-18-10-14-7-15(11-18)9-16(8-14)12-18;1-2-3/h14-16H,3-13H2,1-2H3;2H2,1H3
InChIKeySGPIZDZYBJKFLM-UHFFFAOYSA-N
MW449.42 g/mol
LogP4.92
Rot. Bonds7

About 2-(diethylamino)ethyl 2-(1-adamantyl)acetate;iodoethane

2-(diethylamino)ethyl 2-(1-adamantyl)acetate;iodoethane (PubChem CID 23620960) has the molecular formula C20H36INO2 and a molecular weight of 449.42 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-(1-adamantyl)acetate;iodoethane.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-(1-adamantyl)acetate;iodoethane
PubChem CID23620960
Molecular FormulaC20H36INO2
Molecular Weight449.42 g/mol
Exact Mass449.18
IUPAC Name2-(diethylamino)ethyl 2-(1-adamantyl)acetate;iodoethane
SMILESCCI.CCN(CC)CCOC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H31NO2.C2H5I/c1-3-19(4-2)5-6-21-17(20)13-18-10-14-7-15(11-18)9-16(8-14)12-18;1-2-3/h14-16H,3-13H2,1-2H3;2H2,1H3
InChIKeySGPIZDZYBJKFLM-UHFFFAOYSA-N
XLogP4.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate
CID 167242254
5-methylhex-3-ynyl 2-(1-adamantyl)acetate
CID 171725791
2-(diethylamino)ethyl propanoate;hydrochloride
CID 141390423
2-(diethylamino)ethyl 2-[[(1R,3S,6R)-3-tricyclo[2.2.1.02,6]heptanyl]sulfanyl]acetate
CID 98525282
2-bromoethyl 2-(3-methyl-1-adamantyl)acetate
CID 15124082
2-[2-[3-[2-[2-(dimethylazaniumyl)ethoxy]-2-oxoethyl]-1-adamantyl]acetyl]oxyethyl-dimethylazanium
CID 4288274
4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate
CID 91715229
2-(diethylamino)ethyl pentanoate
CID 14795466
bis[2-(1-adamantyl)ethyl] butanedioate
CID 91715234
2-(diethylamino)ethyl 4-(methylamino)-4-oxobutanoate
CID 142778230
1-O-[2-(1-adamantyl)ethyl] 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]oxypropyl] octanedioate
CID 167242255
2-(diethylamino)ethyl 3-hydroxy-3-methylbutanoate
CID 91507579

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-(1-adamantyl)acetate;iodoethane?
The IUPAC name of 2-(diethylamino)ethyl 2-(1-adamantyl)acetate;iodoethane (CID 23620960) is 2-(diethylamino)ethyl 2-(1-adamantyl)acetate;iodoethane.
What is the SMILES notation for 2-(diethylamino)ethyl 2-(1-adamantyl)acetate;iodoethane?
The canonical SMILES for 2-(diethylamino)ethyl 2-(1-adamantyl)acetate;iodoethane is CCI.CCN(CC)CCOC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(diethylamino)ethyl 2-(1-adamantyl)acetate;iodoethane?
The InChIKey is SGPIZDZYBJKFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2.C2H5I/c1-3-19(4-2)5-6-21-17(20)13-18-10-14-7-15(11-18)9-16(8-14)12-18;1-2-3/h14-16H,3-13H2,1-2H3;2H2,1H3.
What are the key properties of 2-(diethylamino)ethyl 2-(1-adamantyl)acetate;iodoethane?
2-(diethylamino)ethyl 2-(1-adamantyl)acetate;iodoethane has a molecular weight of 449.42 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-(1-adamantyl)acetate;iodoethane is sourced from PubChem (CID 23620960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).