[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] adamantane-2-carboxylate

C22H32N2O4 — CID 8519879

IUPAC[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] adamantane-2-carboxylate
SMILESO=C(COC(=O)C1C2CC3CC(C2)CC1C3)NC(=O)NCCC1=CCCCC1
InChIInChI=1S/C22H32N2O4/c25-19(24-22(27)23-7-6-14-4-2-1-3-5-14)13-28-21(26)20-17-9-15-8-16(11-17)12-18(20)10-15/h4,15-18,20H,1-3,5-13H2,(H2,23,24,25,27)
InChIKeyFFKBRHLRRMFLIA-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.32
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] adamantane-2-carboxylate

[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] adamantane-2-carboxylate (PubChem CID 8519879) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] adamantane-2-carboxylate
PubChem CID8519879
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] adamantane-2-carboxylate
SMILESO=C(COC(=O)C1C2CC3CC(C2)CC1C3)NC(=O)NCCC1=CCCCC1
InChIInChI=1S/C22H32N2O4/c25-19(24-22(27)23-7-6-14-4-2-1-3-5-14)13-28-21(26)20-17-9-15-8-16(11-17)12-18(20)10-15/h4,15-18,20H,1-3,5-13H2,(H2,23,24,25,27)
InChIKeyFFKBRHLRRMFLIA-UHFFFAOYSA-N
XLogP3.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8019494
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate
CID 7966334
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 8630880
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010058
3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide
CID 103603928
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-phenylbutanoate
CID 42901173
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] oxane-4-carboxylate
CID 55374912
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] adamantane-2-carboxylate
CID 8519506
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604104
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(cyclooctylamino)acetamide
CID 9265253
methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethoxy]benzoate
CID 7965089
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930090

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] adamantane-2-carboxylate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] adamantane-2-carboxylate (CID 8519879) is [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] adamantane-2-carboxylate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] adamantane-2-carboxylate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] adamantane-2-carboxylate is O=C(COC(=O)C1C2CC3CC(C2)CC1C3)NC(=O)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] adamantane-2-carboxylate?
The InChIKey is FFKBRHLRRMFLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c25-19(24-22(27)23-7-6-14-4-2-1-3-5-14)13-28-21(26)20-17-9-15-8-16(11-17)12-18(20)10-15/h4,15-18,20H,1-3,5-13H2,(H2,23,24,25,27).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] adamantane-2-carboxylate?
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] adamantane-2-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] adamantane-2-carboxylate is sourced from PubChem (CID 8519879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).