[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate

C21H26N2O4 — CID 9010058

IUPAC[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)CCC2)NC(=O)NCCC1=CCCCC1
InChIInChI=1S/C21H26N2O4/c24-19(23-21(26)22-12-11-15-5-2-1-3-6-15)14-27-20(25)18-10-9-16-7-4-8-17(16)13-18/h5,9-10,13H,1-4,6-8,11-12,14H2,(H2,22,23,24,26)
InChIKeyJCRNZYYVQABZEX-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.05
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate

[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 9010058) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
PubChem CID9010058
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)CCC2)NC(=O)NCCC1=CCCCC1
InChIInChI=1S/C21H26N2O4/c24-19(23-21(26)22-12-11-15-5-2-1-3-6-15)14-27-20(25)18-10-9-16-7-4-8-17(16)13-18/h5,9-10,13H,1-4,6-8,11-12,14H2,(H2,22,23,24,26)
InChIKeyJCRNZYYVQABZEX-UHFFFAOYSA-N
XLogP3.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.05
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

[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate
CID 7966334
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 27717102
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 8630880
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604104
methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethoxy]benzoate
CID 7965089
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612442
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 30401199
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010356
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727239
trans-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8019494
[2-(2-methoxyethylamino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706555

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate (CID 9010058) is [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)CCC2)NC(=O)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is JCRNZYYVQABZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-19(23-21(26)22-12-11-15-5-2-1-3-6-15)14-27-20(25)18-10-9-16-7-4-8-17(16)13-18/h5,9-10,13H,1-4,6-8,11-12,14H2,(H2,22,23,24,26).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate?
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.05, 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] 2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 9010058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).