[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate

C19H22N2O5 — CID 7966334

IUPAC[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)NC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C19H22N2O5/c22-12-15-6-8-16(9-7-15)18(24)26-13-17(23)21-19(25)20-11-10-14-4-2-1-3-5-14/h4,6-9,12H,1-3,5,10-11,13H2,(H2,20,21,23,25)
InChIKeyVAJNPXSXESFFCW-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.37
Rot. Bonds7

About [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate

[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate (PubChem CID 7966334) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate
PubChem CID7966334
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)NC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C19H22N2O5/c22-12-15-6-8-16(9-7-15)18(24)26-13-17(23)21-19(25)20-11-10-14-4-2-1-3-5-14/h4,6-9,12H,1-3,5,10-11,13H2,(H2,20,21,23,25)
InChIKeyVAJNPXSXESFFCW-UHFFFAOYSA-N
XLogP2.37
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010058
methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethoxy]benzoate
CID 7965089
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 8630880
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612442
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604104
[2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate
CID 18229054
trans-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8019494
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504422
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] adamantane-2-carboxylate
CID 8519879
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-phenylbutanoate
CID 42901173
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852080

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate (CID 7966334) is [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate is O=Cc1ccc(C(=O)OCC(=O)NC(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate?
The InChIKey is VAJNPXSXESFFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c22-12-15-6-8-16(9-7-15)18(24)26-13-17(23)21-19(25)20-11-10-14-4-2-1-3-5-14/h4,6-9,12H,1-3,5,10-11,13H2,(H2,20,21,23,25).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate?
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate has a molecular weight of 358.39 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 7966334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).